Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16
 Initial command:
 /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385020/Gau-96494.inp" -scrdir="/scratch/webmo-1704971/385020/"
 Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID=     96495.
  
 Copyright (c) 1988-2019, Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
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 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.),
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 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 16, Revision C.01,
 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, 2019.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevC.01  3-Jul-2019
                12-May-2026 
 ******************************************
 %NProcShared=16
 Will use up to   16 processors via shared memory.
 %Mem=88GB
 -------------------------------
 #N B3LYP/6-311+G(2d,p) OPT FREQ
 -------------------------------
 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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;
 -----------------
 O2N(+1) nitronium
 -----------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 N
 O                    1    B1
 O                    1    B2       2    A1
       Variables:
  B1                    1.258                    
  B2                    1.258                    
  A1                  180.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.258          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.258          estimate D2E/DX2                !
 ! A1    L(2,1,3,-1,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-2,-2)        180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     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    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.258000
      3          8           0        0.000000    0.000000   -1.258000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.258000   0.000000
     3  O    1.258000   2.516000   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 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    0.000000
      2          8           0        0.000000    0.000000    1.258000
      3          8           0        0.000000    0.000000   -1.258000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000           9.9826075           9.9826075
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        60.5735440163 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=    81 RedAO= T EigKep=  8.02D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGU)
                 (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=20089667.
 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) =  -204.721705187     A.U. after   10 cycles
            NFock= 10  Conv=0.56D-08     -V/T= 2.0074

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

            Population analysis using the SCF Density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG)
                 (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.67450 -19.67447 -14.99194  -1.60412  -1.50755
 Alpha  occ. eigenvalues --   -1.04808  -0.93537  -0.90787  -0.90787  -0.74905
 Alpha  occ. eigenvalues --   -0.74905
 Alpha virt. eigenvalues --   -0.48744  -0.48744  -0.39762  -0.17015  -0.11387
 Alpha virt. eigenvalues --   -0.11387  -0.11343  -0.04246  -0.01691  -0.01691
 Alpha virt. eigenvalues --    0.00394   0.07887   0.07887   0.11038   0.11705
 Alpha virt. eigenvalues --    0.16436   0.40968   0.40968   0.50969   0.50969
 Alpha virt. eigenvalues --    0.62114   0.65306   0.65306   0.65818   0.65844
 Alpha virt. eigenvalues --    0.73231   0.73231   0.80549   0.80549   0.83964
 Alpha virt. eigenvalues --    1.06776   1.06776   1.08308   1.26472   1.26472
 Alpha virt. eigenvalues --    1.40608   1.42737   1.42737   1.95144   2.04519
 Alpha virt. eigenvalues --    2.09979   2.09979   2.35150   3.27515   3.27515
 Alpha virt. eigenvalues --    3.84089   4.18734   4.18734   4.43679   4.43679
 Alpha virt. eigenvalues --    4.53868   4.53868   4.56908   4.56908   4.58796
 Alpha virt. eigenvalues --    5.46328   5.46830   6.21762   6.21762   6.28014
 Alpha virt. eigenvalues --    6.28014   6.44514   6.44514   6.54811   6.54811
 Alpha virt. eigenvalues --    6.73401   6.80569  34.94883  49.45548  49.48836
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.726385   0.428485   0.428485
     2  O    0.428485   7.317933  -0.038096
     3  O    0.428485  -0.038096   7.317933
 Mulliken charges:
               1
     1  N    0.416644
     2  O    0.291678
     3  O    0.291678
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.416644
     2  O    0.291678
     3  O    0.291678
 Electronic spatial extent (au):  <R**2>=            116.8724
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -13.2741   YY=            -13.2741   ZZ=             -9.0271
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.4157   YY=             -1.4157   ZZ=              2.8313
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=              0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.8695 YYYY=             -8.8695 ZZZZ=            -80.5142 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.9565 XXZZ=            -17.2607 YYZZ=            -17.2607
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 6.057354401628D+01 E-N=-5.947282170213D+02  KE= 2.032173434270D+02
 Symmetry AG   KE= 1.144509896006D+02
 Symmetry B1G  KE= 1.609185977292D-33
 Symmetry B2G  KE= 5.321710650511D+00
 Symmetry B3G  KE= 5.321710650511D+00
 Symmetry AU   KE= 2.790507608310D-34
 Symmetry B1U  KE= 6.982215451226D+01
 Symmetry B2U  KE= 4.150389006552D+00
 Symmetry B3U  KE= 4.150389006552D+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        7           0.000000000    0.000000000    0.000000000
      2        8          -0.000000000   -0.000000000   -0.194165611
      3        8          -0.000000000   -0.000000000    0.194165611
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.194165611 RMS     0.091530547

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.194165611 RMS     0.137295820
 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        A2
           R1           0.80350
           R2           0.00000   0.80350
           A1           0.00000   0.00000   0.03173
           A2           0.00000   0.00000   0.00000   0.03173
 ITU=  0
     Eigenvalues ---    0.03173   0.03173   0.80350   0.80350
 RFO step:  Lambda=-8.48750769D-02 EMin= 3.17319273D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.971
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.00857864
 Iteration  2 RMS(Cart)=  0.00857864 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.59D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.37728  -0.19417   0.00000  -0.21213  -0.21213   2.16514
    R2        2.37728  -0.19417   0.00000  -0.21213  -0.21213   2.16514
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.194166     0.000450     NO 
 RMS     Force            0.137296     0.000300     NO 
 Maximum Displacement     0.212132     0.001800     NO 
 RMS     Displacement     0.150000     0.001200     NO 
 Predicted change in Energy=-4.622017D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.145745
      3          8           0        0.000000    0.000000   -1.145745
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.145745   0.000000
     3  O    1.145745   2.291489   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 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    0.000000
      2          8           0        0.000000    0.000000    1.145745
      3          8           0        0.000000    0.000000   -1.145745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          12.0345448          12.0345448
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5082959317 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=    81 RedAO= T EigKep=  4.68D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385020/Gau-96495.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  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG)
                 (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU)
 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=20089667.
 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) =  -204.780027119     A.U. after   11 cycles
            NFock= 11  Conv=0.36D-08     -V/T= 2.0042
 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    0.000000000    0.000000000
      2        8          -0.000000000   -0.000000000   -0.058092858
      3        8          -0.000000000   -0.000000000    0.058092858
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.058092858 RMS     0.027385236

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.058092858 RMS     0.041077854
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.83D-02 DEPred=-4.62D-02 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.72247
           R2          -0.08102   0.72247
           A1           0.00000   0.00000   0.03173
           A2          -0.00000  -0.00000  -0.00000   0.03173
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03173   0.03173   0.64145   0.80350
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319273D-02
 Quartic linear search produced a step of  0.25041.
 Iteration  1 RMS(Cart)=  0.03756110 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.71D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.16514  -0.05809  -0.05312   0.00000  -0.05312   2.11202
    R2        2.16514  -0.05809  -0.05312  -0.00000  -0.05312   2.11202
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.058093     0.000450     NO 
 RMS     Force            0.041078     0.000300     NO 
 Maximum Displacement     0.053119     0.001800     NO 
 RMS     Displacement     0.037561     0.001200     NO 
 Predicted change in Energy=-4.361747D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.000000
      2          8           0        0.000000    0.000000    1.117635
      3          8           0        0.000000    0.000000   -1.117635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.117635   0.000000
     3  O    1.117635   2.235270   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 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    0.000000
      2          8           0        0.000000    0.000000    1.117635
      3          8           0        0.000000    0.000000   -1.117635
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          12.6475180          12.6475180
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.1810429324 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=    81 RedAO= T EigKep=  4.02D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385020/Gau-96495.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  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIG)
                 (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG)
 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=20089667.
 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) =  -204.783142451     A.U. after    9 cycles
            NFock=  9  Conv=0.31D-08     -V/T= 2.0029
 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    0.000000000    0.000000000
      2        8          -0.000000000   -0.000000000    0.001648803
      3        8          -0.000000000   -0.000000000   -0.001648803
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001648803 RMS     0.000777253

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001648803 RMS     0.001165880
 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= -3.12D-03 DEPred=-4.36D-03 R= 7.14D-01
 TightC=F SS=  1.41D+00  RLast= 7.51D-02 DXNew= 8.4853D-01 2.2537D-01
 Trust test= 7.14D-01 RLast= 7.51D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.96408
           R2           0.16059   0.96408
           A1           0.00000   0.00000   0.03173
           A2          -0.00000  -0.00000  -0.00000   0.03173
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03173   0.03173   0.80350   1.12467
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319273D-02
 Quartic linear search produced a step of -0.02487.
 Iteration  1 RMS(Cart)=  0.00093408 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.62D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11202   0.00165   0.00132  -0.00000   0.00132   2.11335
    R2        2.11202   0.00165   0.00132   0.00000   0.00132   2.11335
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.001649     0.000450     NO 
 RMS     Force            0.001166     0.000300     NO 
 Maximum Displacement     0.001321     0.001800     YES
 RMS     Displacement     0.000934     0.001200     YES
 Predicted change in Energy=-2.393544D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.000000
      2          8           0        0.000000    0.000000    1.118334
      3          8           0        0.000000    0.000000   -1.118334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.118334   0.000000
     3  O    1.118334   2.236668   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 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    0.000000
      2          8           0        0.000000    0.000000    1.118334
      3          8           0        0.000000    0.000000   -1.118334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          12.6317118          12.6317118
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.1384249507 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=    81 RedAO= T EigKep=  4.03D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385020/Gau-96495.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  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIG)
                 (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=20089667.
 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) =  -204.783144625     A.U. after    6 cycles
            NFock=  6  Conv=0.32D-08     -V/T= 2.0030
 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    0.000000000    0.000000000
      2        8          -0.000000000   -0.000000000   -0.000001810
      3        8          -0.000000000   -0.000000000    0.000001810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001810 RMS     0.000000853

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000001810 RMS     0.000001280
 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= -2.17D-06 DEPred=-2.39D-06 R= 9.08D-01
 TightC=F SS=  1.41D+00  RLast= 1.87D-03 DXNew= 8.4853D-01 5.6045D-03
 Trust test= 9.08D-01 RLast= 1.87D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.02651
           R2           0.22302   1.02651
           A1           0.00000   0.00000   0.03173
           A2          -0.00000  -0.00000  -0.00000   0.03173
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03173   0.03173   0.80350   1.24953
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319273D-02
 Quartic linear search produced a step of -0.00110.
 Iteration  1 RMS(Cart)=  0.00000103 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.62D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11335  -0.00000  -0.00000   0.00000  -0.00000   2.11334
    R2        2.11335  -0.00000  -0.00000  -0.00000  -0.00000   2.11334
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-2.620467D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1183         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1183         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.118334
      3          8           0        0.000000    0.000000   -1.118334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.118334   0.000000
     3  O    1.118334   2.236668   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 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    0.000000
      2          8           0        0.000000    0.000000    1.118334
      3          8           0        0.000000    0.000000   -1.118334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          12.6317118          12.6317118

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

            Population analysis using the SCF Density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIG)
                 (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.65712 -19.65710 -14.99201  -1.72383  -1.61768
 Alpha  occ. eigenvalues --   -1.01438  -0.98758  -0.98758  -0.94961  -0.76784
 Alpha  occ. eigenvalues --   -0.76784
 Alpha virt. eigenvalues --   -0.41618  -0.41618  -0.28783  -0.12403  -0.12237
 Alpha virt. eigenvalues --   -0.12237  -0.11001  -0.04260  -0.01715  -0.01715
 Alpha virt. eigenvalues --    0.03707   0.08957   0.08957   0.10941   0.15705
 Alpha virt. eigenvalues --    0.37008   0.39064   0.39064   0.47113   0.47113
 Alpha virt. eigenvalues --    0.62249   0.64931   0.65984   0.66367   0.66367
 Alpha virt. eigenvalues --    0.80743   0.80743   0.81796   0.81796   0.85807
 Alpha virt. eigenvalues --    1.04974   1.04974   1.05350   1.34545   1.34545
 Alpha virt. eigenvalues --    1.54619   1.60546   1.60546   2.10164   2.26081
 Alpha virt. eigenvalues --    2.26081   2.39559   2.41402   3.31313   3.31313
 Alpha virt. eigenvalues --    4.07722   4.16005   4.16005   4.28471   4.28471
 Alpha virt. eigenvalues --    4.33545   4.58861   4.58861   4.75246   4.75246
 Alpha virt. eigenvalues --    5.44781   5.94947   6.21447   6.21447   6.30555
 Alpha virt. eigenvalues --    6.30556   6.51885   6.51885   6.57944   6.61106
 Alpha virt. eigenvalues --    6.61106   7.14131  35.26200  49.55994  49.66724
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.490777   0.481667   0.481667
     2  O    0.481667   7.362667  -0.071389
     3  O    0.481667  -0.071389   7.362667
 Mulliken charges:
               1
     1  N    0.545890
     2  O    0.227055
     3  O    0.227055
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.545890
     2  O    0.227055
     3  O    0.227055
 Electronic spatial extent (au):  <R**2>=             98.2294
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -12.6793   YY=            -12.6793   ZZ=            -10.6476
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.6772   YY=             -0.6772   ZZ=              1.3544
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=             -0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.0554 YYYY=             -8.0554 ZZZZ=            -69.4257 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6851 XXZZ=            -13.9532 YYZZ=            -13.9532
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 6.813842495071D+01 E-N=-6.100515619027D+02  KE= 2.041745717276D+02
 Symmetry AG   KE= 1.147268056259D+02
 Symmetry B1G  KE= 2.635985817372D-33
 Symmetry B2G  KE= 5.375305142563D+00
 Symmetry B3G  KE= 5.375305142563D+00
 Symmetry AU   KE= 4.237122160545D-34
 Symmetry B1U  KE= 7.027765567226D+01
 Symmetry B2U  KE= 4.209750072164D+00
 Symmetry B3U  KE= 4.209750072164D+00
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 N
 O,1,B1
 O,1,B2,2,A1
      Variables:
 B1=1.11833402
 B2=1.11833402
 A1=180.
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\N1O2(1+)\ESSELMAN\12-Ma
 y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O2N(+1) nitronium\\1,1\N,0.
 0000000069,0.,0.\O,0.0000000069,0.,1.1183340153\O,0.0000000069,0.,-1.1
 183340153\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-204.7831446\RMSD=3
 .169e-09\RMSF=8.530e-07\Dipole=0.,0.,0.\Quadrupole=-0.5034992,-0.50349
 92,1.0069984,0.,0.,0.\PG=D*H [O(N1),C*(O1.O1)]\\@
 The archive entry for this job was punched.


 CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE
 JUST BEFORE YOU FALL FLAT ON YOUR FACE.
 Job cpu time:       0 days  0 hours  1 minutes 14.5 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  6.0 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Tue May 12 14:47:33 2026.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F
 req
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-1704971/385020/Gau-96495.chk"
 -----------------
 O2N(+1) nitronium
 -----------------
 Charge =  1 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 N,0,0.0000000069,0.,0.
 O,0,0.0000000069,0.,1.1183340153
 O,0,0.0000000069,0.,-1.1183340153
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1183         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1183         calculate D2E/DX2 analytically  !
 ! A1    L(2,1,3,-1,-1)        180.0            calculate D2E/DX2 analytically  !
 ! A2    L(2,1,3,-2,-2)        180.0            calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.118334
      3          8           0        0.000000    0.000000   -1.118334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.118334   0.000000
     3  O    1.118334   2.236668   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 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    0.000000
      2          8           0        0.000000    0.000000    1.118334
      3          8           0        0.000000    0.000000   -1.118334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          12.6317118          12.6317118
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.1384249507 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=    81 RedAO= T EigKep=  4.03D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385020/Gau-96495.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  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIG)
                 (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=20089667.
 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) =  -204.783144625     A.U. after    1 cycles
            NFock=  1  Conv=0.14D-08     -V/T= 2.0030
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    81
 NBasis=    81 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     81 NOA=    11 NOB=    11 NVA=    70 NVB=    70

 **** Warning!!: The largest alpha MO coefficient is  0.15203323D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=20036592.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 8.56D-15 1.11D-08 XBig12= 4.00D+01 4.34D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 8.56D-15 1.11D-08 XBig12= 2.42D+01 1.89D+00.
      9 vectors produced by pass  2 Test12= 8.56D-15 1.11D-08 XBig12= 8.85D-02 9.19D-02.
      9 vectors produced by pass  3 Test12= 8.56D-15 1.11D-08 XBig12= 3.81D-04 6.96D-03.
      9 vectors produced by pass  4 Test12= 8.56D-15 1.11D-08 XBig12= 1.38D-06 4.48D-04.
      7 vectors produced by pass  5 Test12= 8.56D-15 1.11D-08 XBig12= 1.61D-08 6.02D-05.
      2 vectors produced by pass  6 Test12= 8.56D-15 1.11D-08 XBig12= 2.05D-10 5.23D-06.
      1 vectors produced by pass  7 Test12= 8.56D-15 1.11D-08 XBig12= 3.42D-13 1.71D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
 Solved reduced A of dimension    55 with     9 vectors.
 Isotropic polarizability for W=    0.000000       12.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF Density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIG)
                 (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.65712 -19.65710 -14.99201  -1.72383  -1.61768
 Alpha  occ. eigenvalues --   -1.01438  -0.98758  -0.98758  -0.94961  -0.76784
 Alpha  occ. eigenvalues --   -0.76784
 Alpha virt. eigenvalues --   -0.41618  -0.41618  -0.28783  -0.12403  -0.12237
 Alpha virt. eigenvalues --   -0.12237  -0.11001  -0.04260  -0.01715  -0.01715
 Alpha virt. eigenvalues --    0.03707   0.08957   0.08957   0.10941   0.15705
 Alpha virt. eigenvalues --    0.37008   0.39064   0.39064   0.47113   0.47113
 Alpha virt. eigenvalues --    0.62249   0.64931   0.65984   0.66367   0.66367
 Alpha virt. eigenvalues --    0.80743   0.80743   0.81796   0.81796   0.85807
 Alpha virt. eigenvalues --    1.04974   1.04974   1.05350   1.34545   1.34545
 Alpha virt. eigenvalues --    1.54619   1.60546   1.60546   2.10164   2.26081
 Alpha virt. eigenvalues --    2.26081   2.39559   2.41402   3.31313   3.31313
 Alpha virt. eigenvalues --    4.07722   4.16005   4.16005   4.28471   4.28471
 Alpha virt. eigenvalues --    4.33545   4.58861   4.58861   4.75246   4.75246
 Alpha virt. eigenvalues --    5.44781   5.94947   6.21447   6.21447   6.30556
 Alpha virt. eigenvalues --    6.30556   6.51885   6.51885   6.57944   6.61106
 Alpha virt. eigenvalues --    6.61106   7.14131  35.26200  49.55994  49.66724
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.490777   0.481667   0.481667
     2  O    0.481667   7.362667  -0.071389
     3  O    0.481667  -0.071389   7.362667
 Mulliken charges:
               1
     1  N    0.545889
     2  O    0.227055
     3  O    0.227055
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.545889
     2  O    0.227055
     3  O    0.227055
 APT charges:
               1
     1  N    1.132812
     2  O   -0.066406
     3  O   -0.066406
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    1.132812
     2  O   -0.066406
     3  O   -0.066406
 Electronic spatial extent (au):  <R**2>=             98.2293
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -12.6793   YY=            -12.6793   ZZ=            -10.6476
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.6772   YY=             -0.6772   ZZ=              1.3544
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=              0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=              0.0000
  YYZ=             -0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.0554 YYYY=             -8.0554 ZZZZ=            -69.4257 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6851 XXZZ=            -13.9532 YYZZ=            -13.9532
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 6.813842495071D+01 E-N=-6.100515613769D+02  KE= 2.041745712608D+02
 Symmetry AG   KE= 1.147268055704D+02
 Symmetry B1G  KE= 2.635985891240D-33
 Symmetry B2G  KE= 5.375305056036D+00
 Symmetry B3G  KE= 5.375305056036D+00
 Symmetry AU   KE= 4.237122610747D-34
 Symmetry B1U  KE= 7.027765553990D+01
 Symmetry B2U  KE= 4.209750019246D+00
 Symmetry B3U  KE= 4.209750019246D+00
  Exact polarizability:       7.163       0.000       7.163       0.000       0.000      22.529
 Approx polarizability:       9.632      -0.000       9.632      -0.000      -0.000      61.166
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0006   -0.0006    0.0008    1.4141    1.4141  653.4354
 Low frequencies ---  653.4354 1434.8024 2405.7625
 Diagonal vibrational polarizability:
        0.5256784       0.5256784       1.6938089
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     PIU                    PIU                    SGG
 Frequencies --    653.4354               653.4354              1434.8024
 Red. masses --     14.5549                14.5549                15.9949
 Frc consts  --      3.6616                 3.6616                19.4007
 IR Inten    --      8.3405                 8.3405                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.84   0.14  -0.00    -0.14   0.84   0.00    -0.00   0.00  -0.00
     2   8    -0.37  -0.06  -0.00     0.06  -0.37  -0.00     0.00  -0.00   0.71
     3   8    -0.37  -0.06   0.00     0.06  -0.37   0.00     0.00  -0.00  -0.71
                      4
                     SGU
 Frequencies --   2405.7625
 Red. masses --     14.5549
 Frc consts  --     49.6324
 IR Inten    --    364.2812
  Atom  AN      X      Y      Z
     1   7     0.00  -0.00   0.85
     2   8    -0.00   0.00  -0.37
     3   8    -0.00   0.00  -0.37

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  7 and mass  14.00307
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    45.99290 amu.
 Principal axes and moments of inertia in atomic units:
                                 1                 2                 3
     Eigenvalues --            0.000000        142.873843        142.873843
           X                  -0.000000          1.000000         -0.000000
           Y                   0.000000          0.000000          1.000000
           Z                   1.000000          0.000000         -0.000000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.60623
 Rotational constant (GHZ):          12.631712
 Zero-point vibrational energy      30788.5 (Joules/Mol)
                                    7.35863 (Kcal/Mol)
 Vibrational temperatures:    940.15   940.15  2064.36  3461.36
          (Kelvin)
 
 Zero-point correction=                           0.011727 (Hartree/Particle)
 Thermal correction to Energy=                    0.014359
 Thermal correction to Enthalpy=                  0.015304
 Thermal correction to Gibbs Free Energy=        -0.008965
 Sum of electronic and zero-point Energies=           -204.771418
 Sum of electronic and thermal Energies=              -204.768785
 Sum of electronic and thermal Enthalpies=            -204.767841
 Sum of electronic and thermal Free Energies=         -204.792110
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    9.011              6.906             51.078
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.403
 Rotational               0.592              1.987             12.927
 Vibrational              7.529              1.938              0.748
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.132952D+05          4.123694          9.495156
 Total V=0       0.329311D+10          9.517606         21.915099
 Vib (Bot)       0.440995D-05         -5.355566        -12.331647
 Vib (V=0)       0.109231D+01          0.038346          0.088296
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.122600D+08          7.088490         16.321852
 Rotational      0.245906D+03          2.390770          5.504951
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000000000
      2        8          -0.000000000    0.000000000   -0.000001728
      3        8          -0.000000000   -0.000000000    0.000001728
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001728 RMS     0.000000815
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000001728 RMS     0.000001222
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.15637
           R2           0.08974   1.15637
           A1           0.00000   0.00000   0.17572
           A2           0.00000  -0.00000   0.00000   0.17572
 ITU=  0
     Eigenvalues ---    0.17572   0.17572   1.06662   1.24611
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000098 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.66D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11335  -0.00000   0.00000  -0.00000  -0.00000   2.11334
    R2        2.11335  -0.00000   0.00000  -0.00000  -0.00000   2.11334
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-2.395770D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1183         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1183         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Dipole is zero, so no output in dipole orientation.

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.000000D+00      0.000000D+00      0.000000D+00
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.000000D+00      0.000000D+00      0.000000D+00

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.122850D+02      0.182045D+01      0.202552D+01
   aniso      0.153661D+02      0.227702D+01      0.253353D+01
   xx         0.716295D+01      0.106144D+01      0.118101D+01
   yx         0.000000D+00      0.000000D+00      0.000000D+00
   yy         0.716295D+01      0.106144D+01      0.118101D+01
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.225290D+02      0.333846D+01      0.371454D+01

 ----------------------------------------------------------------------
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\N1O2(1+)\ESSELMAN\12-Ma
 y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311
 +G(2d,p) Freq\\O2N(+1) nitronium\\1,1\N,0.0000000069,0.,0.\O,0.0000000
 069,0.,1.1183340153\O,0.0000000069,0.,-1.1183340153\\Version=ES64L-G16
 RevC.01\State=1-SGG\HF=-204.7831446\RMSD=1.391e-09\RMSF=8.145e-07\Zero
 Point=0.0117267\Thermal=0.0143594\ETot=-204.7687852\HTot=-204.767841\G
 Tot=-204.7921098\Dipole=0.,0.,0.\DipoleDeriv=0.5931257,0.,0.,0.,0.5931
 257,0.,0.,0.,2.2121833,0.2034371,0.,0.,0.,0.2034371,0.,0.,0.,-0.606091
 6,0.2034371,0.,0.,0.,0.2034371,0.,0.,0.,-0.6060916\Polar=7.1629471,0.,
 7.1629471,0.,0.,22.5290384\Quadrupole=-0.5034997,-0.5034997,1.0069994,
 0.,0.,0.\PG=D*H [O(N1),C*(O1.O1)]\NImag=0\\0.15737701,0.,0.15737701,0.
 ,0.,2.13324849,-0.07868851,0.,0.,0.03934486,0.,-0.07868851,0.,0.,0.039
 34486,0.,0.,-1.06662424,0.,0.,1.15636877,-0.07868851,0.,0.,0.03934365,
 0.,0.,0.03934486,0.,-0.07868851,0.,0.,0.03934365,0.,0.,0.03934486,0.,0
 .,-1.06662424,0.,0.,-0.08974453,0.,0.,1.15636877\\0.,0.,0.,0.,0.,0.000
 00173,0.,0.,-0.00000173\\\@
 The archive entry for this job was punched.


 TIME GOES, YOU SAY?  AH NO!
 ALAS, TIME STAYS, WE GO.
    -- A. DOBSON (1840-1921)
 Job cpu time:       0 days  0 hours  0 minutes 41.7 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  3.1 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Tue May 12 14:47:36 2026.