Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567420/Gau-10300.inp" -scrdir="/scratch/webmo-5066/567420/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=     10301.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                25-May-2016 
 ******************************************
 %NProcShared=4
 Will use up to    4 processors via shared memory.
 -------------------------------------------
 #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
 -------------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 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;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-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;
 ----------
 3. NO2(+1)
 ----------
 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
 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      9.9826074      9.9826074
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        60.5735437496 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=    90 RedAO= T EigKep=  3.99D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 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) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (PIU) (PIU) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG)
                 (PIG) (SGG) (PHIU) (PHIU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (DLTG) (DLTG) (SGU) (SGU) (PHIG) (PHIG)
                 (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG)
                 (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (PIU)
                 (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=10434542.
 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(RM062X) =  -204.635162839     A.U. after   12 cycles
            NFock= 12  Conv=0.96D-08     -V/T= 2.0102

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (PIU) (PIU) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PHIU)
                 (PHIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG)
                 (DLTG) (PIG) (PIG) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
                 (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG)
                 (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG)
                 (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -20.18157 -20.18153 -15.45405  -1.73167  -1.62379
 Alpha  occ. eigenvalues --   -1.14667  -1.01327  -0.99390  -0.99390  -0.81304
 Alpha  occ. eigenvalues --   -0.81304
 Alpha virt. eigenvalues --   -0.43219  -0.43219  -0.32387   0.08881   0.11961
 Alpha virt. eigenvalues --    0.16781   0.16787   0.16787   0.31009   0.34641
 Alpha virt. eigenvalues --    0.34641   0.43609   0.47008   0.47008   0.57031
 Alpha virt. eigenvalues --    0.57036   0.76111   0.76111   0.86985   1.11293
 Alpha virt. eigenvalues --    1.11297   1.32461   1.32466   1.38026   1.46743
 Alpha virt. eigenvalues --    1.46743   1.73936   1.84916   1.94156   2.02577
 Alpha virt. eigenvalues --    2.02577   2.48159   2.48159   2.73903   3.26235
 Alpha virt. eigenvalues --    3.26235   3.30981   3.30989   3.36772   3.36772
 Alpha virt. eigenvalues --    3.45834   3.45834   3.50095   3.87646   3.87646
 Alpha virt. eigenvalues --    3.92497   3.94522   3.94538   3.94758   3.94758
 Alpha virt. eigenvalues --    4.14548   4.66578   4.71644   4.71644   4.74512
 Alpha virt. eigenvalues --    4.74512   4.77682   4.77689   5.21232   5.21240
 Alpha virt. eigenvalues --    5.28316   5.28316   5.81426   5.81428   5.82959
 Alpha virt. eigenvalues --    5.82960   5.95049   6.01668   6.01668   6.18247
 Alpha virt. eigenvalues --    6.37379   6.37379   6.37386   6.80155   6.80155
 Alpha virt. eigenvalues --    6.94095   7.51504  11.10616  12.04337
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.332693   0.491679   0.491679
     2  O    0.491679   7.375946  -0.025651
     3  O    0.491679  -0.025651   7.375946
 Mulliken charges:
               1
     1  N    0.683948
     2  O    0.158026
     3  O    0.158026
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.683948
     2  O    0.158026
     3  O    0.158026
 Electronic spatial extent (au):  <R**2>=            117.1818
 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=            -13.3121   YY=            -13.3121   ZZ=             -9.3674
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.3149   YY=             -1.3149   ZZ=              2.6298
   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=             -8.9139 YYYY=             -8.9139 ZZZZ=            -81.7232 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.9713 XXZZ=            -17.4058 YYZZ=            -17.4058
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 6.057354374957D+01 E-N=-5.937961789927D+02  KE= 2.025758667617D+02
 Symmetry AG   KE= 1.143147434836D+02
 Symmetry B1G  KE= 2.200044344259D-33
 Symmetry B2G  KE= 5.172155493620D+00
 Symmetry B3G  KE= 5.172155493620D+00
 Symmetry AU   KE= 2.398745240196D-33
 Symmetry B1U  KE= 6.973622554556D+01
 Symmetry B2U  KE= 4.090293372668D+00
 Symmetry B3U  KE= 4.090293372668D+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   -0.227859727
      3        8           0.000000000    0.000000000    0.227859727
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.227859727 RMS     0.107414105

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.227859727 RMS     0.161121158
 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=-1.13268063D-01 EMin= 3.17319266D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.853
 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)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 1.26D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.37728  -0.22786   0.00000  -0.21213  -0.21213   2.16514
    R2        2.37728  -0.22786   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            0.227860     0.000450     NO 
 RMS     Force            0.161121     0.000300     NO 
 Maximum Displacement     0.212132     0.001800     NO 
 RMS     Displacement     0.150000     0.001200     NO 
 Predicted change in Energy=-6.051537D-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     12.0345447     12.0345447
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5082956101 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=    90 RedAO= T EigKep=  2.64D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567420/Gau-10301.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   (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (DLTU)
                 (DLTU) (DLTU) (DLTU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU)
                 (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PHIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PHIU) (PIU) (PIU) (PIU)
                 (PIU)
 ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 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=10435518.
 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(RM062X) =  -204.707661972     A.U. after   12 cycles
            NFock= 12  Conv=0.72D-08     -V/T= 2.0066
 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   -0.090248529
      3        8           0.000000000    0.000000000    0.090248529
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.090248529 RMS     0.042543565

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.090248529 RMS     0.063815347
 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= -7.25D-02 DEPred=-6.05D-02 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.72610
           R2          -0.07740   0.72610
           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   0.64871   0.80350
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319266D-02
 Quartic linear search produced a step of  0.36248.
 Iteration  1 RMS(Cart)=  0.05437261 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.17D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.16514  -0.09025  -0.07689   0.00000  -0.07689   2.08825
    R2        2.16514  -0.09025  -0.07689   0.00000  -0.07689   2.08825
    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            0.090249     0.000450     NO 
 RMS     Force            0.063815     0.000300     NO 
 Maximum Displacement     0.076894     0.001800     NO 
 RMS     Displacement     0.054373     0.001200     NO 
 Predicted change in Energy=-1.004359D-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    1.105054
      3          8           0        0.000000    0.000000   -1.105054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.105054   0.000000
     3  O    1.105054   2.210108   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    1.105054
      3          8           0        0.000000    0.000000   -1.105054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.9371455     12.9371455
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.9572950604 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=    90 RedAO= T EigKep=  2.23D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567420/Gau-10301.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   (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (DLTU)
                 (DLTU) (DLTU) (DLTU) (SGU) (SGU) (DLTU) (SGU)
                 (SGU) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU)
                 (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PHIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PHIU) (PIU) (PIU) (PIU)
                 (PIU)
 ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 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=10435770.
 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(RM062X) =  -204.714686353     A.U. after   11 cycles
            NFock= 11  Conv=0.95D-08     -V/T= 2.0045
 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    0.003980370
      3        8           0.000000000    0.000000000   -0.003980370
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003980370 RMS     0.001876364

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003980370 RMS     0.002814547
 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= -7.02D-03 DEPred=-1.00D-02 R= 6.99D-01
 TightC=F SS=  1.41D+00  RLast= 1.09D-01 DXNew= 8.4853D-01 3.2624D-01
 Trust test= 6.99D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.01446
           R2           0.21097   1.01446
           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   1.22543
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319266D-02
 Quartic linear search produced a step of -0.03642.
 Iteration  1 RMS(Cart)=  0.00198026 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.05D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.08825   0.00398   0.00280   0.00000   0.00280   2.09105
    R2        2.08825   0.00398   0.00280   0.00000   0.00280   2.09105
    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            0.003980     0.000450     NO 
 RMS     Force            0.002815     0.000300     NO 
 Maximum Displacement     0.002801     0.001800     NO 
 RMS     Displacement     0.001980     0.001200     NO 
 Predicted change in Energy=-1.268326D-05
 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    1.106536
      3          8           0        0.000000    0.000000   -1.106536
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.106536   0.000000
     3  O    1.106536   2.213071   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    1.106536
      3          8           0        0.000000    0.000000   -1.106536
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.9025156     12.9025156
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.8649414632 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=    90 RedAO= T EigKep=  2.25D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567420/Gau-10301.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   (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (DLTU)
                 (DLTU) (DLTU) (DLTU) (SGU) (SGU) (DLTU) (SGU)
                 (SGU) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU)
                 (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PHIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PHIU) (PIU) (PIU) (PIU)
                 (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=10435742.
 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(RM062X) =  -204.714697489     A.U. after    7 cycles
            NFock=  7  Conv=0.28D-08     -V/T= 2.0046
 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    0.000003105
      3        8           0.000000000    0.000000000   -0.000003105
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003105 RMS     0.000001464

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000003105 RMS     0.000002195
 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= -1.11D-05 DEPred=-1.27D-05 R= 8.78D-01
 TightC=F SS=  1.41D+00  RLast= 3.96D-03 DXNew= 8.4853D-01 1.1882D-02
 Trust test= 8.78D-01 RLast= 3.96D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.11184
           R2           0.30835   1.11184
           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   1.42019
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319266D-02
 Quartic linear search produced a step of  0.00078.
 Iteration  1 RMS(Cart)=  0.00000155 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.05D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09105   0.00000   0.00000   0.00000   0.00000   2.09105
    R2        2.09105   0.00000   0.00000   0.00000   0.00000   2.09105
    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            0.000003     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000002     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-6.787502D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1065         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1065         -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    1.106536
      3          8           0        0.000000    0.000000   -1.106536
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.106536   0.000000
     3  O    1.106536   2.213071   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    1.106536
      3          8           0        0.000000    0.000000   -1.106536
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.9025156     12.9025156

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU)
                 (PIG) (PIG) (SGG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG)
                 (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU)
                 (PIU) (SGU) (PHIU) (PHIU) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (PHIG) (PHIG) (SGU) (PHIU) (PHIU)
                 (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGU) (DLTU)
                 (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG)
                 (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -20.15922 -20.15915 -15.44197  -1.86449  -1.74239
 Alpha  occ. eigenvalues --   -1.11261  -1.08652  -1.08652  -1.04014  -0.83600
 Alpha  occ. eigenvalues --   -0.83600
 Alpha virt. eigenvalues --   -0.34517  -0.34517  -0.19008   0.08951   0.13121
 Alpha virt. eigenvalues --    0.14422   0.14422   0.28566   0.29449   0.33614
 Alpha virt. eigenvalues --    0.33614   0.48744   0.48744   0.53277   0.53277
 Alpha virt. eigenvalues --    0.65698   0.89009   0.89009   0.89121   1.09711
 Alpha virt. eigenvalues --    1.09712   1.26572   1.41386   1.41387   1.64706
 Alpha virt. eigenvalues --    1.64706   1.86626   1.87284   2.09808   2.09808
 Alpha virt. eigenvalues --    2.25314   2.49683   2.49683   2.70314   3.32034
 Alpha virt. eigenvalues --    3.32034   3.37093   3.37102   3.37387   3.37387
 Alpha virt. eigenvalues --    3.52882   3.52882   3.65291   3.86354   3.86354
 Alpha virt. eigenvalues --    3.89395   3.89398   4.03090   4.07942   4.07942
 Alpha virt. eigenvalues --    4.69380   4.69380   4.70453   4.78624   4.78624
 Alpha virt. eigenvalues --    4.86742   4.86743   5.05468   5.63791   5.63795
 Alpha virt. eigenvalues --    5.75989   5.85425   5.85442   5.88094   5.88101
 Alpha virt. eigenvalues --    5.88273   5.88273   6.10703   6.10703   6.39447
 Alpha virt. eigenvalues --    6.69777   6.69777   7.05672   7.47441   7.70512
 Alpha virt. eigenvalues --    7.74713   7.74713  15.33247  16.24496
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.082916   0.621960   0.621960
     2  O    0.621960   7.270791  -0.056168
     3  O    0.621960  -0.056168   7.270791
 Mulliken charges:
               1
     1  N    0.673165
     2  O    0.163418
     3  O    0.163418
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.673165
     2  O    0.163418
     3  O    0.163418
 Electronic spatial extent (au):  <R**2>=             96.9039
 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=            -12.6428   YY=            -12.6428   ZZ=            -10.9550
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.5626   YY=             -0.5626   ZZ=              1.1252
   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=             -7.9815 YYYY=             -7.9815 ZZZZ=            -69.0996 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6605 XXZZ=            -13.7470 YYZZ=            -13.7470
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 6.886494146318D+01 E-N=-6.107907869228D+02  KE= 2.037791621715D+02
 Symmetry AG   KE= 1.146923227876D+02
 Symmetry B1G  KE= 4.170023545060D-33
 Symmetry B2G  KE= 5.246518829479D+00
 Symmetry B3G  KE= 5.246518829479D+00
 Symmetry AU   KE= 6.687016714482D-33
 Symmetry B1U  KE= 7.026544501398D+01
 Symmetry B2U  KE= 4.164178355443D+00
 Symmetry B3U  KE= 4.164178355443D+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=1.10653573
 B2=1.10653573
 A1=180.
 1\1\GINC-COMPUTE-0-45\FOpt\RM062X\CC-pVTZ\N1O2(1+)\ZDANOVSKAIA\25-May-
 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\3. NO2(+1)\\1,1\N
 ,0.,0.,0.\O,0.,0.,1.1065357266\O,0.,0.,-1.1065357266\\Version=EM64L-G0
 9RevD.01\State=1-SGG\HF=-204.7146975\RMSD=2.764e-09\RMSF=1.464e-06\Dip
 ole=0.,0.,0.\Quadrupole=-0.4182857,-0.4182857,0.8365714,0.,0.,0.\PG=D*
 H [O(N1),C*(O1.O1)]\\@


 CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE
 JUST BEFORE YOU FALL FLAT ON YOUR FACE.
 Job cpu time:       0 days  0 hours  0 minutes 37.5 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Wed May 25 18:17:21 2016.
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq
 -------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=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=2,18=1,28=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-5066/567420/Gau-10301.chk"
 ----------
 3. NO2(+1)
 ----------
 Charge =  1 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.,0.,0.
 O,0,0.,0.,1.1065357266
 O,0,0.,0.,-1.1065357266
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1065         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1065         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
 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    1.106536
      3          8           0        0.000000    0.000000   -1.106536
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.106536   0.000000
     3  O    1.106536   2.213071   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    1.106536
      3          8           0        0.000000    0.000000   -1.106536
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.9025156     12.9025156
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.8649414632 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=    90 RedAO= T EigKep=  2.25D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567420/Gau-10301.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) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU)
                 (PIG) (PIG) (SGG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG)
                 (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU)
                 (PIU) (SGU) (PHIU) (PHIU) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (PHIG) (PHIG) (SGU) (PHIU) (PHIU)
                 (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGU) (DLTU)
                 (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG)
                 (SGU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=10435742.
 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(RM062X) =  -204.714697489     A.U. after    1 cycles
            NFock=  1  Conv=0.26D-09     -V/T= 2.0046
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    90
 NBasis=    90 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     90 NOA=    11 NOB=    11 NVA=    79 NVB=    79

 **** Warning!!: The largest alpha MO coefficient is  0.11239827D+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=10400474.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 9.66D-15 1.11D-08 XBig12= 1.98D+01 3.03D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 9.66D-15 1.11D-08 XBig12= 6.32D+00 9.85D-01.
      9 vectors produced by pass  2 Test12= 9.66D-15 1.11D-08 XBig12= 5.51D-02 8.99D-02.
      9 vectors produced by pass  3 Test12= 9.66D-15 1.11D-08 XBig12= 3.24D-04 5.83D-03.
      9 vectors produced by pass  4 Test12= 9.66D-15 1.11D-08 XBig12= 1.86D-06 4.62D-04.
      9 vectors produced by pass  5 Test12= 9.66D-15 1.11D-08 XBig12= 1.28D-08 3.96D-05.
      7 vectors produced by pass  6 Test12= 9.66D-15 1.11D-08 XBig12= 5.34D-11 3.07D-06.
      2 vectors produced by pass  7 Test12= 9.66D-15 1.11D-08 XBig12= 7.68D-13 3.27D-07.
      1 vectors produced by pass  8 Test12= 9.66D-15 1.11D-08 XBig12= 6.58D-15 2.68D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    64 with     9 vectors.
 Isotropic polarizability for W=    0.000000       11.95 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) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU)
                 (PIG) (PIG) (SGG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG)
                 (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU)
                 (PIU) (SGU) (PHIU) (PHIU) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (PHIG) (PHIG) (SGU) (PHIU) (PHIU)
                 (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGU) (DLTU)
                 (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG)
                 (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -20.15922 -20.15915 -15.44197  -1.86449  -1.74239
 Alpha  occ. eigenvalues --   -1.11261  -1.08652  -1.08652  -1.04014  -0.83600
 Alpha  occ. eigenvalues --   -0.83600
 Alpha virt. eigenvalues --   -0.34517  -0.34517  -0.19008   0.08951   0.13121
 Alpha virt. eigenvalues --    0.14422   0.14422   0.28566   0.29449   0.33614
 Alpha virt. eigenvalues --    0.33614   0.48744   0.48744   0.53277   0.53277
 Alpha virt. eigenvalues --    0.65698   0.89009   0.89009   0.89121   1.09711
 Alpha virt. eigenvalues --    1.09712   1.26572   1.41386   1.41387   1.64706
 Alpha virt. eigenvalues --    1.64706   1.86626   1.87284   2.09808   2.09808
 Alpha virt. eigenvalues --    2.25314   2.49683   2.49683   2.70314   3.32034
 Alpha virt. eigenvalues --    3.32034   3.37093   3.37102   3.37387   3.37387
 Alpha virt. eigenvalues --    3.52882   3.52882   3.65291   3.86354   3.86354
 Alpha virt. eigenvalues --    3.89395   3.89398   4.03090   4.07942   4.07942
 Alpha virt. eigenvalues --    4.69380   4.69380   4.70453   4.78624   4.78624
 Alpha virt. eigenvalues --    4.86742   4.86743   5.05468   5.63791   5.63795
 Alpha virt. eigenvalues --    5.75989   5.85425   5.85442   5.88094   5.88101
 Alpha virt. eigenvalues --    5.88273   5.88273   6.10703   6.10703   6.39447
 Alpha virt. eigenvalues --    6.69777   6.69777   7.05672   7.47441   7.70512
 Alpha virt. eigenvalues --    7.74713   7.74713  15.33247  16.24496
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.082916   0.621960   0.621960
     2  O    0.621960   7.270791  -0.056168
     3  O    0.621960  -0.056168   7.270791
 Mulliken charges:
               1
     1  N    0.673165
     2  O    0.163418
     3  O    0.163418
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.673165
     2  O    0.163418
     3  O    0.163418
 APT charges:
               1
     1  N    1.322527
     2  O   -0.161264
     3  O   -0.161264
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    1.322527
     2  O   -0.161264
     3  O   -0.161264
 Electronic spatial extent (au):  <R**2>=             96.9039
 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=            -12.6428   YY=            -12.6428   ZZ=            -10.9550
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.5626   YY=             -0.5626   ZZ=              1.1252
   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=             -7.9815 YYYY=             -7.9815 ZZZZ=            -69.0996 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6605 XXZZ=            -13.7470 YYZZ=            -13.7470
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 6.886494146318D+01 E-N=-6.107907869528D+02  KE= 2.037791621739D+02
 Symmetry AG   KE= 1.146923227807D+02
 Symmetry B1G  KE= 4.170023556351D-33
 Symmetry B2G  KE= 5.246518837103D+00
 Symmetry B3G  KE= 5.246518837103D+00
 Symmetry AU   KE= 6.687016733150D-33
 Symmetry B1U  KE= 7.026544499154D+01
 Symmetry B2U  KE= 4.164178363710D+00
 Symmetry B3U  KE= 4.164178363710D+00
  Exact polarizability:   6.816   0.000   6.816   0.000   0.000  22.229
 Approx polarizability:   8.117   0.000   8.117   0.000   0.000  42.441
 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    0.0003    0.0015   40.2380   40.2380  693.4798
 Low frequencies ---  693.4798 1527.9914 2528.2000
 Diagonal vibrational polarizability:
        0.7608872       0.7608872       2.2624965
 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 --    693.4798               693.4798              1527.9914
 Red. masses --     14.5549                14.5549                15.9949
 Frc consts  --      4.1241                 4.1241                22.0026
 IR Inten    --     13.5974                13.5974                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.02   0.85   0.00     0.85   0.02   0.00     0.00   0.00   0.00
     2   8     0.01  -0.37   0.00    -0.37  -0.01   0.00     0.00   0.00   0.71
     3   8     0.01  -0.37   0.00    -0.37  -0.01   0.00     0.00   0.00  -0.71
                      4
                     SGU
 Frequencies --   2528.2000
 Red. masses --     14.5549
 Frc consts  --     54.8129
 IR Inten    --    537.3753
  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 --     0.00000 139.87514 139.87514
           X            0.00000   1.00000   0.00000
           Y            0.00000   0.00000   1.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.61922
 Rotational constant (GHZ):          12.902516
 Zero-point vibrational energy      32557.3 (Joules/Mol)
                                    7.78138 (Kcal/Mol)
 Vibrational temperatures:    997.76   997.76  2198.44  3637.51
          (Kelvin)
 
 Zero-point correction=                           0.012400 (Hartree/Particle)
 Thermal correction to Energy=                    0.014996
 Thermal correction to Enthalpy=                  0.015940
 Thermal correction to Gibbs Free Energy=        -0.008256
 Sum of electronic and zero-point Energies=           -204.702297
 Sum of electronic and thermal Energies=              -204.699702
 Sum of electronic and thermal Enthalpies=            -204.698757
 Sum of electronic and thermal Free Energies=         -204.722954
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    9.410              6.721             50.926
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.403
 Rotational               0.592              1.987             12.885
 Vibrational              7.929              1.753              0.638
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.627589D+04          3.797676          8.744471
 Total V=0       0.317290D+10          9.501456         21.877912
 Vib (Bot)       0.212631D-05         -5.672374        -13.061124
 Vib (V=0)       0.107500D+01          0.031407          0.072316
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.122600D+08          7.088491         16.321855
 Rotational      0.240746D+03          2.381558          5.483740
 ***** 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    0.000003111
      3        8           0.000000000    0.000000000   -0.000003111
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003111 RMS     0.000001466
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000003111 RMS     0.000002200
 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           1.29560
           R2           0.11764   1.29560
           A1           0.00000   0.00000   0.19377
           A2           0.00000   0.00000   0.00000   0.19377
 ITU=  0
     Eigenvalues ---    0.19377   0.19377   1.17796   1.41324
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000156 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.96D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09105   0.00000   0.00000   0.00000   0.00000   2.09105
    R2        2.09105   0.00000   0.00000   0.00000   0.00000   2.09105
    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            0.000003     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000002     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-6.846671D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1065         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1065         -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

 1\1\GINC-COMPUTE-0-45\Freq\RM062X\CC-pVTZ\N1O2(1+)\ZDANOVSKAIA\25-May-
 2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ
  Freq\\3. NO2(+1)\\1,1\N,0.,0.,0.\O,0.,0.,1.1065357266\O,0.,0.,-1.1065
 357266\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-204.7146975\RMSD=2.64
 6e-10\RMSF=1.466e-06\ZeroPoint=0.0124004\Thermal=0.0149959\Dipole=0.,0
 .,0.\DipoleDeriv=0.673035,0.,0.,0.,0.673035,0.,0.,0.,2.6215118,0.16348
 25,0.,0.,0.,0.1634825,0.,0.,0.,-0.8107559,0.1634825,0.,0.,0.,0.1634825
 ,0.,0.,0.,-0.8107559\Polar=6.8162198,0.,6.8162198,0.,0.,22.228673\PG=D
 *H [O(N1),C*(O1.O1)]\NImag=0\\0.17725707,0.,0.17725707,0.,0.,2.3559105
 5,-0.08862854,0.,0.,0.04480429,0.,-0.08862854,0.,0.,0.04480429,0.,0.,-
 1.17795527,0.,0.,1.29559645,-0.08862854,0.,0.,0.04382425,0.,0.,0.04480
 429,0.,-0.08862854,0.,0.,0.04382425,0.,0.,0.04480429,0.,0.,-1.17795527
 ,0.,0.,-0.11764117,0.,0.,1.29559645\\0.,0.,0.,0.,0.,-0.00000311,0.,0.,
 0.00000311\\\@


 "MATHEMATICS IS THE ART OF GIVING THE SAME NAME
 TO DIFFERENT THINGS."
                    - H. POINCARE
 Job cpu time:       0 days  0 hours  0 minutes 34.0 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Wed May 25 18:17:30 2016.