 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-45956.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     46006.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
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 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,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 ---------------------
 #n B3LYP/6-31G(d) Opt
 ---------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 N2OH
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 N                    -7.46678  -0.4294    0.38868 
 O                    -6.47448   0.05843  -0.39248 
 N                    -8.65681   0.16469  -0.05014 
 H                    -5.97614   0.68192   0.19482 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3538         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.4006         estimate D2E/DX2                !
 ! R3    R(2,4)                  0.991          estimate D2E/DX2                !
 ! A1    A(2,1,3)              106.8066         estimate D2E/DX2                !
 ! A2    A(1,2,4)              104.6755         estimate D2E/DX2                !
 ! D1    D(3,1,2,4)            107.1348         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       -7.466780   -0.429400    0.388680
      2          8           0       -6.474480    0.058430   -0.392480
      3          7           0       -8.656810    0.164690   -0.050140
      4          1           0       -5.976140    0.681920    0.194820
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.353827   0.000000
     3  N    1.400599   2.211572   0.000000
     4  H    1.869391   0.990961   2.741081   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.109014    0.566195   -0.003029
      2          8           0       -0.986298   -0.221609   -0.114854
      3          7           0        1.220026   -0.286243    0.023018
      4          1           0       -1.412894   -0.186796    0.778906
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          69.8240561          12.8427166          11.2230980
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        61.4066980802 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  7.74D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.717131240     A.U. after   20 cycles
            NFock= 20  Conv=0.37D-08     -V/T= 2.0116

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.56732 -14.88349 -14.87339  -1.48610  -1.27427
 Alpha  occ. eigenvalues --   -1.00445  -0.86550  -0.80309  -0.79069  -0.68934
 Alpha  occ. eigenvalues --   -0.63249
 Alpha virt. eigenvalues --   -0.54374  -0.45950  -0.20808  -0.16439  -0.14877
 Alpha virt. eigenvalues --    0.30462   0.32535   0.33350   0.34436   0.39765
 Alpha virt. eigenvalues --    0.43163   0.45161   0.48228   0.61544   0.64417
 Alpha virt. eigenvalues --    0.74351   0.79682   0.96162   1.00705   1.02565
 Alpha virt. eigenvalues --    1.17694   1.35294   1.36790   1.41683   1.63402
 Alpha virt. eigenvalues --    1.68752   1.76769   1.92267   2.02822   2.09151
 Alpha virt. eigenvalues --    2.15806   2.34366   2.45719   2.93691   3.25016
 Alpha virt. eigenvalues --    3.35211
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.350979   0.138530   0.209426  -0.012453
     2  O    0.138530   7.991943  -0.056495   0.226293
     3  N    0.209426  -0.056495   6.398752  -0.001684
     4  H   -0.012453   0.226293  -0.001684   0.251092
 Mulliken charges:
               1
     1  N    0.313518
     2  O   -0.300270
     3  N    0.450000
     4  H    0.536752
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.313518
     2  O    0.236482
     3  N    0.450000
 Electronic spatial extent (au):  <R**2>=            113.1423
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0982    Y=             -0.0721    Z=              1.7530  Tot=              1.7572
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -8.2966   YY=            -14.1440   ZZ=            -13.2987
   XY=              0.1947   XZ=             -2.7303   YZ=             -0.4907
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.6165   YY=             -2.2309   ZZ=             -1.3856
   XY=              0.1947   XZ=             -2.7303   YZ=             -0.4907
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -5.5806  YYY=             -1.2675  ZZZ=              1.8167  XYY=             -0.4879
  XXY=             -1.0891  XXZ=              4.3395  XZZ=             -3.4780  YZZ=             -0.4032
  YYZ=              0.2443  XYZ=              0.4343
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -72.7122 YYYY=            -23.8809 ZZZZ=            -11.3802 XXXY=              3.7685
 XXXZ=             -6.6637 YYYX=             -0.2031 YYYZ=             -0.3210 ZZZX=             -2.9894
 ZZZY=             -0.4499 XXYY=            -17.3984 XXZZ=            -13.7032 YYZZ=             -5.9508
 XXYZ=             -0.7588 YYXZ=             -0.4090 ZZXY=              0.6420
 N-N= 6.140669808019D+01 E-N=-5.482697360525D+02  KE= 1.825923958997D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.185752328    0.113152168   -0.080894812
      2        8           0.013135957   -0.001460504    0.003681066
      3        7           0.157160831   -0.106276983    0.074971459
      4        1           0.015455540   -0.005414681    0.002242288
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.185752328 RMS     0.089409084

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.202101436 RMS     0.088134051
 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        R3        A1        A2
           R1           0.54215
           R2           0.00000   0.45521
           R3           0.00000   0.00000   0.49313
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.16000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          D1
           D1           0.01906
 ITU=  0
     Eigenvalues ---    0.01906   0.16000   0.25000   0.45521   0.49313
     Eigenvalues ---    0.54215
 RFO step:  Lambda=-9.45852723D-02 EMin= 1.90558133D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.710
 Iteration  1 RMS(Cart)=  0.13149638 RMS(Int)=  0.03167465
 Iteration  2 RMS(Cart)=  0.02946475 RMS(Int)=  0.00011964
 Iteration  3 RMS(Cart)=  0.00014618 RMS(Int)=  0.00000002
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55836   0.01506   0.00000   0.01680   0.01680   2.57516
    R2        2.64675  -0.20210   0.00000  -0.26108  -0.26108   2.38566
    R3        1.87265   0.00569   0.00000   0.00688   0.00688   1.87953
    A1        1.86413   0.06856   0.00000   0.14132   0.14132   2.00544
    A2        1.82693   0.01286   0.00000   0.03586   0.03586   1.86280
    D1        1.86986   0.02521   0.00000   0.15757   0.15757   2.02742
         Item               Value     Threshold  Converged?
 Maximum Force            0.202101     0.000450     NO 
 RMS     Force            0.088134     0.000300     NO 
 Maximum Displacement     0.174099     0.001800     NO 
 RMS     Displacement     0.128493     0.001200     NO 
 Predicted change in Energy=-4.874115D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.532166   -0.337271    0.357498
      2          8           0       -6.475016    0.085252   -0.391440
      3          7           0       -8.658602    0.081901   -0.028753
      4          1           0       -5.908427    0.645758    0.203576
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.362718   0.000000
     3  N    1.262439   2.213504   0.000000
     4  H    1.904355   0.994603   2.816979   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.171915    0.476666   -0.032336
      2          8           0       -1.009566   -0.199180   -0.098163
      3          7           0        1.198872   -0.253889    0.041145
      4          1           0       -1.518975    0.033999    0.723643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          93.6510501          12.6897613          11.5200522
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        63.1898456556 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  6.09D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.998734    0.048303    0.003496    0.013629 Ang=   5.77 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.786716476     A.U. after   17 cycles
            NFock= 17  Conv=0.57D-08     -V/T= 2.0113
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.167492696    0.109236829   -0.100319247
      2        8           0.022698620   -0.011237475    0.014365325
      3        7           0.137132239   -0.089306877    0.082139969
      4        1           0.007661837   -0.008692476    0.003813953
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.167492696 RMS     0.083951902

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.177143007 RMS     0.085209747
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -6.96D-02 DEPred=-4.87D-02 R= 1.43D+00
 TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 5.0454D-01 1.0155D+00
 Trust test= 1.43D+00 RLast= 3.38D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.56833
           R2          -0.06305   0.37251
           R3           0.01377  -0.03656   0.50033
           A1          -0.15458   0.58791  -0.07822   0.96443
           A2           0.04146  -0.12085   0.02151  -0.22545   0.22376
           D1           0.01227  -0.03261   0.00641  -0.06963   0.01915
                          D1
           D1           0.02477
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00340   0.02411   0.16881   0.49165   0.53604
     Eigenvalues ---    1.43011
 RFO step:  Lambda=-2.05562542D-01 EMin= 3.40124855D-03
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.516
 Iteration  1 RMS(Cart)=  0.11899816 RMS(Int)=  0.10283850
 Iteration  2 RMS(Cart)=  0.06601755 RMS(Int)=  0.01755734
 Iteration  3 RMS(Cart)=  0.01537757 RMS(Int)=  0.00004312
 Iteration  4 RMS(Cart)=  0.00004455 RMS(Int)=  0.00000000
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.57516   0.00738   0.00000   0.02244   0.02244   2.59761
    R2        2.38566  -0.17714   0.00000  -0.42386  -0.42386   1.96181
    R3        1.87953   0.00175   0.00000   0.00781   0.00781   1.88733
    A1        2.00544   0.10796   0.00000   0.27187   0.27187   2.27732
    A2        1.86280   0.00128   0.00000   0.01941   0.01941   1.88220
    D1        2.02742   0.02170   0.00000   0.06777   0.06777   2.09519
         Item               Value     Threshold  Converged?
 Maximum Force            0.177143     0.000450     NO 
 RMS     Force            0.085210     0.000300     NO 
 Maximum Displacement     0.217642     0.001800     NO 
 RMS     Displacement     0.160764     0.001200     NO 
 Predicted change in Energy=-1.053538D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.623121   -0.222099    0.273124
      2          8           0       -6.454683    0.073142   -0.388010
      3          7           0       -8.608210    0.000664    0.032882
      4          1           0       -5.888196    0.623934    0.222883
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.374595   0.000000
     3  N    1.038143   2.195469   0.000000
     4  H    1.930871   0.998735   2.796971   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.251269    0.310992   -0.097115
      2          8           0       -1.037246   -0.166472   -0.061498
      3          7           0        1.153805   -0.171335    0.077613
      4          1           0       -1.537554    0.354175    0.628495
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         170.4106894          12.7281272          12.1908510
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        67.5146396150 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  2.57D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.990504    0.136694    0.002702    0.014453 Ang=  15.80 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.819809608     A.U. after   14 cycles
            NFock= 14  Conv=0.30D-08     -V/T= 2.0065
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.296704574   -0.010858786    0.006242724
      2        8           0.011195603   -0.016344329    0.022654869
      3        7          -0.307953497    0.034318834   -0.033177089
      4        1           0.000053320   -0.007115720    0.004279495
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.307953497 RMS     0.124592342

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.307257671 RMS     0.132163657
 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    2    3
 DE= -3.31D-02 DEPred=-1.05D-01 R= 3.14D-01
 Trust test= 3.14D-01 RLast= 5.09D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.56910
           R2          -0.10209   1.48602
           R3           0.01363  -0.04559   0.50005
           A1          -0.15410   0.57014  -0.07818   0.96467
           A2           0.04025  -0.14784   0.02007  -0.22553   0.21668
           D1           0.01144  -0.05949   0.00526  -0.06963   0.01342
                          D1
           D1           0.02015
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01469   0.15402   0.47609   0.51470   0.67643
     Eigenvalues ---    1.92073
 RFO step:  Lambda=-4.88260008D-02 EMin= 1.46916621D-02
 Quartic linear search produced a step of -0.29258.
 Iteration  1 RMS(Cart)=  0.16791267 RMS(Int)=  0.15072415
 Iteration  2 RMS(Cart)=  0.06183083 RMS(Int)=  0.06856140
 Iteration  3 RMS(Cart)=  0.05067039 RMS(Int)=  0.00296648
 Iteration  4 RMS(Cart)=  0.00270079 RMS(Int)=  0.00000634
 Iteration  5 RMS(Cart)=  0.00000695 RMS(Int)=  0.00000000
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.59761  -0.00843  -0.00657   0.03521   0.02864   2.62625
    R2        1.96181   0.30726   0.12401   0.02589   0.14990   2.11171
    R3        1.88733  -0.00128  -0.00228   0.02166   0.01938   1.90671
    A1        2.27732   0.10051  -0.07954   0.21091   0.13137   2.40869
    A2        1.88220  -0.00625  -0.00568   0.15345   0.14777   2.02997
    D1        2.09519   0.01349  -0.01983   0.58501   0.56519   2.66038
         Item               Value     Threshold  Converged?
 Maximum Force            0.307258     0.000450     NO 
 RMS     Force            0.132164     0.000300     NO 
 Maximum Displacement     0.323247     0.001800     NO 
 RMS     Displacement     0.247233     0.001200     NO 
 Predicted change in Energy=-4.115144D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.661566   -0.083040    0.281925
      2          8           0       -6.450861    0.150662   -0.359157
      3          7           0       -8.744642   -0.145798    0.014083
      4          1           0       -5.717141    0.553817    0.204028
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.389751   0.000000
     3  N    1.117466   2.342782   0.000000
     4  H    2.047546   1.008988   3.113086   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.228608    0.279394   -0.059456
      2          8           0       -1.080459   -0.185624   -0.020558
      3          7           0        1.260881   -0.135685    0.044712
      4          1           0       -1.782755    0.479028    0.267670
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         223.5699979          11.2401879          10.7658669
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        64.3709191677 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  3.48D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.997789    0.065868    0.001632   -0.008690 Ang=   7.62 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.853202149     A.U. after   14 cycles
            NFock= 14  Conv=0.58D-08     -V/T= 2.0103
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.059536214    0.029087216   -0.052772235
      2        8          -0.028958956   -0.011852617    0.019002282
      3        7          -0.013304328   -0.010215697    0.021534426
      4        1          -0.017272929   -0.007018901    0.012235527
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.059536214 RMS     0.028516300

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.057858911 RMS     0.036337580
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -3.34D-02 DEPred=-4.12D-02 R= 8.11D-01
 TightC=F SS=  1.41D+00  RLast= 6.18D-01 DXNew= 8.4853D-01 1.8547D+00
 Trust test= 8.11D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.60836
           R2           0.17257   1.79675
           R3           0.01938  -0.00465   0.50089
           A1          -0.09835   0.15053  -0.06966   0.63690
           A2           0.06500   0.06214   0.02367  -0.17188   0.23144
           D1           0.01605  -0.00741   0.00593  -0.05313   0.01588
                          D1
           D1           0.02045
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01579   0.16046   0.46600   0.51467   0.79946
     Eigenvalues ---    1.83839
 RFO step:  Lambda=-1.70230413D-02 EMin= 1.57932045D-02
 Quartic linear search produced a step of  0.09854.
 Iteration  1 RMS(Cart)=  0.09223633 RMS(Int)=  0.10059017
 Iteration  2 RMS(Cart)=  0.05606600 RMS(Int)=  0.01884686
 Iteration  3 RMS(Cart)=  0.01321798 RMS(Int)=  0.00030235
 Iteration  4 RMS(Cart)=  0.00031051 RMS(Int)=  0.00000009
 Iteration  5 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62625  -0.05786   0.00282  -0.08678  -0.08396   2.54229
    R2        2.11171   0.00831   0.01477  -0.00249   0.01228   2.12399
    R3        1.90671  -0.00854   0.00191  -0.00497  -0.00306   1.90365
    A1        2.40869   0.05387   0.01295   0.06267   0.07561   2.48430
    A2        2.02997  -0.03848   0.01456  -0.12409  -0.10953   1.92044
    D1        2.66038   0.00710   0.05569   0.39786   0.45355   3.11393
         Item               Value     Threshold  Converged?
 Maximum Force            0.057859     0.000450     NO 
 RMS     Force            0.036338     0.000300     NO 
 Maximum Displacement     0.252647     0.001800     NO 
 RMS     Displacement     0.150870     0.001200     NO 
 Predicted change in Energy=-9.619777D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.642907    0.050655    0.230281
      2          8           0       -6.456263    0.158237   -0.394370
      3          7           0       -8.718923   -0.223034    0.055396
      4          1           0       -5.756117    0.489782    0.249572
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.345321   0.000000
     3  N    1.123967   2.338223   0.000000
     4  H    1.937313   1.007367   3.053528   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.200991    0.246996   -0.004052
      2          8           0       -1.070601   -0.192242   -0.000602
      3          7           0        1.266226   -0.111513    0.002746
      4          1           0       -1.705711    0.589558    0.013950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         260.7387887          11.4227441          10.9435534
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        65.0985097994 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  3.35D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999724    0.023473   -0.000724   -0.001158 Ang=   2.69 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.865451763     A.U. after   14 cycles
            NFock= 14  Conv=0.37D-08     -V/T= 2.0101
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.021831243   -0.007187207   -0.052546362
      2        8          -0.017570359    0.003801146    0.031344660
      3        7           0.004531053    0.006038344    0.022675944
      4        1          -0.008791937   -0.002652283   -0.001474243
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.052546362 RMS     0.020921938

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.046724388 RMS     0.025133669
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.22D-02 DEPred=-9.62D-03 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 4.80D-01 DXNew= 1.4270D+00 1.4407D+00
 Trust test= 1.27D+00 RLast= 4.80D-01 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.42751
           R2           0.16662   1.82670
           R3          -0.01352  -0.00051   0.49581
           A1           0.10245   0.13086  -0.03769   0.43687
           A2          -0.01242   0.02619   0.00379  -0.05681   0.23528
           D1           0.00853   0.00478   0.00672  -0.05562  -0.00112
                          D1
           D1           0.02527
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01613   0.21897   0.33947   0.46750   0.54465
     Eigenvalues ---    1.86070
 RFO step:  Lambda=-7.99360651D-03 EMin= 1.61334626D-02
 Quartic linear search produced a step of  0.76368.
 Iteration  1 RMS(Cart)=  0.09562932 RMS(Int)=  0.06639107
 Iteration  2 RMS(Cart)=  0.03811714 RMS(Int)=  0.00336172
 Iteration  3 RMS(Cart)=  0.00359203 RMS(Int)=  0.00002050
 Iteration  4 RMS(Cart)=  0.00001442 RMS(Int)=  0.00000000
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.54229  -0.03703  -0.06412  -0.06965  -0.13377   2.40852
    R2        2.12399  -0.00934   0.00938  -0.01647  -0.00709   2.11690
    R3        1.90365  -0.00793  -0.00234  -0.00823  -0.01057   1.89307
    A1        2.48430   0.04672   0.05774   0.12689   0.18463   2.66893
    A2        1.92044  -0.00925  -0.08365   0.08390   0.00025   1.92069
    D1        3.11393   0.00040   0.34637   0.03207   0.37844  -2.79082
         Item               Value     Threshold  Converged?
 Maximum Force            0.046724     0.000450     NO 
 RMS     Force            0.025134     0.000300     NO 
 Maximum Displacement     0.223474     0.001800     NO 
 RMS     Displacement     0.132824     0.001200     NO 
 Predicted change in Energy=-7.576707D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.626896    0.104549    0.112024
      2          8           0       -6.460467    0.165486   -0.398040
      3          7           0       -8.689398   -0.249797    0.132187
      4          1           0       -5.797449    0.455401    0.294710
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.274533   0.000000
     3  N    1.120213   2.328462   0.000000
     4  H    1.871723   1.001771   2.981122   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.173021    0.159466    0.051150
      2          8           0       -1.057813   -0.166922   -0.003205
      3          7           0        1.268103   -0.061694   -0.031073
      4          1           0       -1.625366    0.650974   -0.114900
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         386.3173675          11.6114374          11.3013837
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5722666802 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  2.49D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999717   -0.023777    0.000400   -0.000400 Ang=  -2.73 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.874687644     A.U. after   14 cycles
            NFock= 14  Conv=0.34D-08     -V/T= 2.0094
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.011878377   -0.023825025   -0.018571035
      2        8           0.011924621    0.009818242    0.009658874
      3        7           0.001766582    0.013005861    0.011738961
      4        1          -0.001812826    0.001000922   -0.002826800
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023825025 RMS     0.011929846

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.034530139 RMS     0.014686580
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -9.24D-03 DEPred=-7.58D-03 R= 1.22D+00
 TightC=F SS=  1.41D+00  RLast= 4.42D-01 DXNew= 2.4000D+00 1.3260D+00
 Trust test= 1.22D+00 RLast= 4.42D-01 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.52472
           R2           0.15721   1.82135
           R3          -0.01295  -0.00431   0.49357
           A1           0.17679   0.15945  -0.01583   0.28903
           A2           0.00733   0.02326   0.00330  -0.03585   0.23913
           D1          -0.01464   0.00184   0.00348  -0.04373  -0.00668
                          D1
           D1           0.02651
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01764   0.17833   0.25826   0.49039   0.58856
     Eigenvalues ---    1.86113
 RFO step:  Lambda=-3.66056049D-03 EMin= 1.76447529D-02
 Quartic linear search produced a step of  0.36888.
 Iteration  1 RMS(Cart)=  0.06362443 RMS(Int)=  0.01102261
 Iteration  2 RMS(Cart)=  0.00787522 RMS(Int)=  0.00034549
 Iteration  3 RMS(Cart)=  0.00026680 RMS(Int)=  0.00000024
 Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40852   0.00704  -0.04934   0.01494  -0.03440   2.37411
    R2        2.11690  -0.00558  -0.00262  -0.01225  -0.01487   2.10203
    R3        1.89307  -0.00286  -0.00390   0.00149  -0.00241   1.89067
    A1        2.66893   0.03453   0.06811   0.09509   0.16320   2.83213
    A2        1.92069   0.00101   0.00009   0.03316   0.03326   1.95395
    D1       -2.79082  -0.00346   0.13960  -0.04885   0.09075  -2.70007
         Item               Value     Threshold  Converged?
 Maximum Force            0.034530     0.000450     NO 
 RMS     Force            0.014687     0.000300     NO 
 Maximum Displacement     0.121994     0.001800     NO 
 RMS     Displacement     0.068703     0.001200     NO 
 Predicted change in Energy=-2.733151D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.625258    0.074910    0.047467
      2          8           0       -6.454864    0.180766   -0.396752
      3          7           0       -8.686557   -0.233102    0.174309
      4          1           0       -5.807531    0.453065    0.315856
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.256327   0.000000
     3  N    1.112347   2.340481   0.000000
     4  H    1.875944   1.000498   2.963047   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.169947    0.087504    0.050733
      2          8           0       -1.063423   -0.143606   -0.010458
      3          7           0        1.273888   -0.023267   -0.029011
      4          1           0       -1.599465    0.699187   -0.068386
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         531.6351764          11.5332363          11.3140169
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        67.0160569530 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.73D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.998754   -0.049905    0.000193    0.000842 Ang=  -5.72 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.878291522     A.U. after   13 cycles
            NFock= 13  Conv=0.72D-08     -V/T= 2.0092
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.005150231   -0.013907659   -0.002426542
      2        8           0.018027154    0.007038254   -0.003547533
      3        7          -0.009894733    0.005868654    0.005825034
      4        1          -0.002982190    0.001000750    0.000149041
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018027154 RMS     0.008109312

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.018678029 RMS     0.010814005
 Search for a local minimum.
 Step number   7 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -3.60D-03 DEPred=-2.73D-03 R= 1.32D+00
 TightC=F SS=  1.41D+00  RLast= 1.93D-01 DXNew= 2.4000D+00 5.8006D-01
 Trust test= 1.32D+00 RLast= 1.93D-01 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.53814
           R2           0.20440   1.87699
           R3          -0.00506  -0.00170   0.49248
           A1           0.08250   0.12727  -0.00305   0.13909
           A2          -0.00904   0.00039   0.00158  -0.01500   0.24818
           D1          -0.00529   0.00100   0.00129  -0.01791  -0.00747
                          D1
           D1           0.02271
 ITU=  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01930   0.12007   0.24921   0.49149   0.51929
     Eigenvalues ---    1.91824
 RFO step:  Lambda=-1.37324330D-03 EMin= 1.92959959D-02
 Quartic linear search produced a step of  0.62560.
 Iteration  1 RMS(Cart)=  0.05682470 RMS(Int)=  0.01016899
 Iteration  2 RMS(Cart)=  0.00461055 RMS(Int)=  0.00014090
 Iteration  3 RMS(Cart)=  0.00013948 RMS(Int)=  0.00000007
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.37411   0.01589  -0.02152   0.03284   0.01132   2.38544
    R2        2.10203   0.00848  -0.00930   0.00373  -0.00557   2.09646
    R3        1.89067  -0.00155  -0.00151  -0.00069  -0.00220   1.88847
    A1        2.83213   0.01868   0.10210   0.02857   0.13067   2.96280
    A2        1.95395  -0.00442   0.02080  -0.03024  -0.00944   1.94451
    D1       -2.70007  -0.00251   0.05677  -0.06112  -0.00435  -2.70441
         Item               Value     Threshold  Converged?
 Maximum Force            0.018678     0.000450     NO 
 RMS     Force            0.010814     0.000300     NO 
 Maximum Displacement     0.083089     0.001800     NO 
 RMS     Displacement     0.059429     0.001200     NO 
 Predicted change in Energy=-1.318699D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.623880    0.041332    0.003498
      2          8           0       -6.440311    0.194470   -0.407791
      3          7           0       -8.684149   -0.212879    0.208358
      4          1           0       -5.825870    0.452717    0.336815
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.262318   0.000000
     3  N    1.109397   2.362284   0.000000
     4  H    1.874348   0.999334   2.937564   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.173313    0.036938    0.031051
      2          8           0       -1.077574   -0.127691   -0.009286
      3          7           0        1.281119    0.002261   -0.017142
      4          1           0       -1.560430    0.747140   -0.023079
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         617.9563359          11.3754069          11.1792077
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.8666888871 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.37D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999515   -0.031086    0.000037    0.001856 Ang=  -3.57 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.879925987     A.U. after   12 cycles
            NFock= 12  Conv=0.55D-08     -V/T= 2.0092
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.007638883   -0.004862347    0.001816294
      2        8           0.007005843    0.003058784   -0.005267500
      3        7          -0.012459917    0.001232149    0.002145728
      4        1          -0.002184809    0.000571414    0.001305478
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012459917 RMS     0.005320201

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012022040 RMS     0.006190608
 Search for a local minimum.
 Step number   8 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7    8
 DE= -1.63D-03 DEPred=-1.32D-03 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 1.32D-01 DXNew= 2.4000D+00 3.9512D-01
 Trust test= 1.24D+00 RLast= 1.32D-01 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.50427
           R2           0.16920   1.90911
           R3          -0.00175   0.00634   0.49248
           A1           0.03780   0.03956  -0.00154   0.10614
           A2           0.00621  -0.00697  -0.00146   0.01905   0.24916
           D1           0.00150   0.00837   0.00066  -0.00928  -0.01064
                          D1
           D1           0.02137
 ITU=  1  1  1  1  1  0  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01992   0.10078   0.25171   0.48618   0.49360
     Eigenvalues ---    1.93033
 RFO step:  Lambda=-2.50902443D-04 EMin= 1.99191629D-02
 Quartic linear search produced a step of  0.37005.
 Iteration  1 RMS(Cart)=  0.02147371 RMS(Int)=  0.00422013
 Iteration  2 RMS(Cart)=  0.00554353 RMS(Int)=  0.00003261
 Iteration  3 RMS(Cart)=  0.00002480 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.38544   0.00625   0.00419   0.00389   0.00808   2.39351
    R2        2.09646   0.01202  -0.00206   0.00690   0.00483   2.10129
    R3        1.88847  -0.00022  -0.00081   0.00045  -0.00036   1.88810
    A1        2.96280   0.00474   0.04835  -0.00524   0.04311   3.00591
    A2        1.94451  -0.00471  -0.00349  -0.02126  -0.02475   1.91976
    D1       -2.70441  -0.00128  -0.00161  -0.05417  -0.05578  -2.76019
         Item               Value     Threshold  Converged?
 Maximum Force            0.012022     0.000450     NO 
 RMS     Force            0.006191     0.000300     NO 
 Maximum Displacement     0.029338     0.001800     NO 
 RMS     Displacement     0.026893     0.001200     NO 
 Predicted change in Energy=-2.418255D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.619361    0.028944   -0.010915
      2          8           0       -6.432165    0.199511   -0.418013
      3          7           0       -8.681289   -0.204120    0.222396
      4          1           0       -5.841395    0.451305    0.347411
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.266592   0.000000
     3  N    1.111955   2.373099   0.000000
     4  H    1.862244   0.999141   2.917227   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.173418    0.021610    0.020865
      2          8           0       -1.084551   -0.123320   -0.006803
      3          7           0        1.284836    0.009279   -0.011397
      4          1           0       -1.531369    0.770331   -0.011850
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         622.1747578          11.3049449          11.1074293
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.6989809494 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.31D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999982   -0.005844    0.000018    0.001209 Ang=  -0.68 deg.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880225797     A.U. after   11 cycles
            NFock= 11  Conv=0.87D-08     -V/T= 2.0093
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.001986105   -0.003859853    0.003093081
      2        8           0.002418558    0.001792429   -0.002776265
      3        7          -0.004289827    0.001563537   -0.000645318
      4        1          -0.000114836    0.000503888    0.000328502
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004289827 RMS     0.002359711

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003633713 RMS     0.002033289
 Search for a local minimum.
 Step number   9 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7    8    9
 DE= -3.00D-04 DEPred=-2.42D-04 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 7.53D-02 DXNew= 2.4000D+00 2.2592D-01
 Trust test= 1.24D+00 RLast= 7.53D-02 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.45237
           R2           0.08923   1.80113
           R3          -0.00244   0.00245   0.49332
           A1           0.00965   0.02073  -0.00643   0.11139
           A2           0.03211   0.02308   0.00172   0.01341   0.24492
           D1           0.01275   0.02440   0.00048  -0.00081  -0.01624
                          D1
           D1           0.01897
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01698   0.10966   0.24251   0.45132   0.49358
     Eigenvalues ---    1.80804
 RFO step:  Lambda=-6.47461607D-05 EMin= 1.69835134D-02
 Quartic linear search produced a step of  0.26975.
 Iteration  1 RMS(Cart)=  0.00491631 RMS(Int)=  0.00014167
 Iteration  2 RMS(Cart)=  0.00012151 RMS(Int)=  0.00000016
 Iteration  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.39351   0.00326   0.00218   0.00678   0.00896   2.40247
    R2        2.10129   0.00363   0.00130   0.00119   0.00249   2.10378
    R3        1.88810   0.00031  -0.00010   0.00084   0.00075   1.88885
    A1        3.00591   0.00004   0.01163  -0.01169  -0.00006   3.00585
    A2        1.91976  -0.00051  -0.00668  -0.00088  -0.00755   1.91221
    D1       -2.76019  -0.00081  -0.01505  -0.04526  -0.06031  -2.82050
         Item               Value     Threshold  Converged?
 Maximum Force            0.003634     0.000450     NO 
 RMS     Force            0.002033     0.000300     NO 
 Maximum Displacement     0.005739     0.001800     NO 
 RMS     Displacement     0.004939     0.001200     NO 
 Predicted change in Energy=-4.417769D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.619138    0.025973   -0.009167
      2          8           0       -6.429128    0.200904   -0.420948
      3          7           0       -8.683701   -0.202804    0.222653
      4          1           0       -5.842244    0.451566    0.348342
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.271333   0.000000
     3  N    1.113272   2.379139   0.000000
     4  H    1.861799   0.999536   2.918540   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174556    0.022841    0.017728
      2          8           0       -1.088058   -0.123929   -0.005741
      3          7           0        1.287396    0.008367   -0.009696
      4          1           0       -1.529206    0.772977   -0.010296
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         618.7061036          11.2519213          11.0539694
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5506838241 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.33D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000324   -0.000005    0.000225 Ang=   0.05 deg.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880286320     A.U. after    9 cycles
            NFock=  9  Conv=0.42D-08     -V/T= 2.0094
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.001669513   -0.003488490    0.002032043
      2        8          -0.001460211    0.001077194   -0.000597483
      3        7          -0.000285033    0.002014754   -0.001345174
      4        1           0.000075731    0.000396543   -0.000089386
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003488490 RMS     0.001550713

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000870682 RMS     0.000527279
 Search for a local minimum.
 Step number  10 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    6    7    8    9   10
 DE= -6.05D-05 DEPred=-4.42D-05 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 6.15D-02 DXNew= 2.4000D+00 1.8447D-01
 Trust test= 1.37D+00 RLast= 6.15D-02 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.62338
           R2           0.24602   1.95740
           R3          -0.00021   0.00178   0.49286
           A1           0.05924   0.07530  -0.00287   0.10743
           A2          -0.01008  -0.02632   0.00160   0.00192   0.26124
           D1           0.03553   0.05333   0.00203   0.00351  -0.02260
                          D1
           D1           0.01241
 ITU=  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00769   0.09935   0.26259   0.49290   0.58492
     Eigenvalues ---    2.00729
 RFO step:  Lambda=-3.66335090D-05 EMin= 7.68528323D-03
 Quartic linear search produced a step of  0.51067.
 Iteration  1 RMS(Cart)=  0.00466776 RMS(Int)=  0.00109298
 Iteration  2 RMS(Cart)=  0.00023978 RMS(Int)=  0.00000082
 Iteration  3 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40247  -0.00087   0.00457  -0.00179   0.00279   2.40526
    R2        2.10378  -0.00042   0.00127   0.00042   0.00169   2.10547
    R3        1.88885   0.00008   0.00038   0.00009   0.00047   1.88932
    A1        3.00585  -0.00044  -0.00003  -0.00408  -0.00411   3.00174
    A2        1.91221   0.00026  -0.00386  -0.00176  -0.00561   1.90659
    D1       -2.82050  -0.00068  -0.03080  -0.04905  -0.07984  -2.90035
         Item               Value     Threshold  Converged?
 Maximum Force            0.000871     0.000450     NO 
 RMS     Force            0.000527     0.000300     NO 
 Maximum Displacement     0.006428     0.001800     NO 
 RMS     Displacement     0.004740     0.001200     NO 
 Predicted change in Energy=-2.554755D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.617553    0.022755   -0.005766
      2          8           0       -6.428472    0.202176   -0.422821
      3          7           0       -8.685138   -0.201090    0.221226
      4          1           0       -5.843047    0.451799    0.348241
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.272809   0.000000
     3  N    1.114167   2.381168   0.000000
     4  H    1.859643   0.999785   2.918883   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174599    0.025714    0.013826
      2          8           0       -1.089119   -0.125039   -0.004414
      3          7           0        1.288399    0.006725   -0.007572
      4          1           0       -1.528041    0.773238   -0.008467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         615.6793767          11.2350937          11.0355769
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.4954236183 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.34D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000630    0.000001    0.000083 Ang=   0.07 deg.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880325871     A.U. after    9 cycles
            NFock=  9  Conv=0.42D-08     -V/T= 2.0095
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.000416296   -0.003218614    0.001161938
      2        8          -0.002368088    0.000789280    0.000850102
      3        7           0.002339390    0.002113704   -0.001490283
      4        1           0.000444994    0.000315631   -0.000521757
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003218614 RMS     0.001621924

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002969864 RMS     0.001532133
 Search for a local minimum.
 Step number  11 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    5    6    7    8    9
                                                     10   11
 DE= -3.96D-05 DEPred=-2.55D-05 R= 1.55D+00
 TightC=F SS=  1.41D+00  RLast= 8.02D-02 DXNew= 2.4000D+00 2.4065D-01
 Trust test= 1.55D+00 RLast= 8.02D-02 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.70075
           R2           0.47778   2.47641
           R3           0.01481   0.02852   0.49398
           A1           0.03568   0.06591  -0.00052   0.08991
           A2          -0.09482  -0.22098  -0.00795   0.00286   0.33582
           D1           0.02853   0.04955   0.00289  -0.00251  -0.01870
                          D1
           D1           0.00537
 ITU=  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00306   0.08676   0.30702   0.49293   0.58726
     Eigenvalues ---    2.62523
 RFO step:  Lambda=-3.44110278D-05 EMin= 3.05982061D-03
 Quartic linear search produced a step of  1.04243.
 Iteration  1 RMS(Cart)=  0.00866993 RMS(Int)=  0.00401770
 Iteration  2 RMS(Cart)=  0.00076005 RMS(Int)=  0.00000675
 Iteration  3 RMS(Cart)=  0.00000760 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40526  -0.00175   0.00291  -0.00062   0.00228   2.40754
    R2        2.10547  -0.00297   0.00176  -0.00073   0.00103   2.10650
    R3        1.88932  -0.00006   0.00049  -0.00004   0.00045   1.88977
    A1        3.00174  -0.00047  -0.00429  -0.00606  -0.01035   2.99139
    A2        1.90659   0.00130  -0.00585   0.00403  -0.00182   1.90477
    D1       -2.90035  -0.00053  -0.08323  -0.04479  -0.12802  -3.02837
         Item               Value     Threshold  Converged?
 Maximum Force            0.002970     0.000450     NO 
 RMS     Force            0.001532     0.000300     NO 
 Maximum Displacement     0.012877     0.001800     NO 
 RMS     Displacement     0.008799     0.001200     NO 
 Predicted change in Energy=-3.321211D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.615804    0.016996    0.001048
      2          8           0       -6.429281    0.204354   -0.423429
      3          7           0       -8.687982   -0.198404    0.216968
      4          1           0       -5.841143    0.452694    0.346293
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.274018   0.000000
     3  N    1.114712   2.382026   0.000000
     4  H    1.859690   1.000025   2.923207   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174758    0.031321    0.007012
      2          8           0       -1.089355   -0.126966   -0.002173
      3          7           0        1.289077    0.003819   -0.003853
      4          1           0       -1.532001    0.769755   -0.004731
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         612.8358870          11.2244981          11.0230802
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.4545340144 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.37D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000822   -0.000001   -0.000113 Ang=   0.10 deg.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880368936     A.U. after    9 cycles
            NFock=  9  Conv=0.63D-08     -V/T= 2.0095
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.001645110   -0.002101797   -0.000269586
      2        8          -0.002886906    0.000285021    0.002078969
      3        7           0.004044068    0.001672713   -0.001057696
      4        1           0.000487948    0.000144063   -0.000751687
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004044068 RMS     0.001849082

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004417865 RMS     0.002202803
 Search for a local minimum.
 Step number  12 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    6    7    8    9   10
                                                     11   12
 DE= -4.31D-05 DEPred=-3.32D-05 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 1.28D-01 DXNew= 2.4000D+00 3.8543D-01
 Trust test= 1.30D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.67953
           R2           0.44677   2.47836
           R3           0.02576   0.05121   0.49657
           A1          -0.02963  -0.06502  -0.00818   0.09583
           A2          -0.06639  -0.19518  -0.01449   0.05157   0.31772
           D1           0.01239   0.02480   0.00199  -0.00554  -0.00903
                          D1
           D1           0.00303
 ITU=  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.08407   0.30654   0.49312   0.57923
     Eigenvalues ---    2.60570
 RFO step:  Lambda=-2.34376437D-05 EMin= 2.36624764D-03
 Quartic linear search produced a step of  0.42051.
 Iteration  1 RMS(Cart)=  0.00596066 RMS(Int)=  0.00128092
 Iteration  2 RMS(Cart)=  0.00026177 RMS(Int)=  0.00000076
 Iteration  3 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40754  -0.00261   0.00096  -0.00308  -0.00212   2.40543
    R2        2.10650  -0.00442   0.00043  -0.00103  -0.00060   2.10590
    R3        1.88977  -0.00026   0.00019  -0.00026  -0.00007   1.88970
    A1        2.99139   0.00005  -0.00435  -0.00208  -0.00643   2.98496
    A2        1.90477   0.00162  -0.00077   0.00409   0.00332   1.90809
    D1       -3.02837  -0.00027  -0.05383  -0.01690  -0.07073  -3.09910
         Item               Value     Threshold  Converged?
 Maximum Force            0.004418     0.000450     NO 
 RMS     Force            0.002203     0.000300     NO 
 Maximum Displacement     0.007277     0.001800     NO 
 RMS     Displacement     0.005973     0.001200     NO 
 Predicted change in Energy=-1.715781D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.614833    0.013258    0.004899
      2          8           0       -6.431282    0.205650   -0.422257
      3          7           0       -8.689152   -0.196636    0.213848
      4          1           0       -5.838942    0.453367    0.344390
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.272898   0.000000
     3  N    1.114395   2.380008   0.000000
     4  H    1.860843   0.999989   2.926301   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174505    0.034354    0.002745
      2          8           0       -1.088006   -0.127892   -0.000837
      3          7           0        1.288433    0.002398   -0.001511
      4          1           0       -1.536518    0.765871   -0.001946
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         612.9744512          11.2391622          11.0368694
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.4897436628 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.37D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000212   -0.000000   -0.000201 Ang=   0.03 deg.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880392239     A.U. after    9 cycles
            NFock=  9  Conv=0.44D-08     -V/T= 2.0095
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.001754748   -0.001163669   -0.000752891
      2        8          -0.001748831    0.000122167    0.001800478
      3        7           0.003200998    0.001006754   -0.000437776
      4        1           0.000302581    0.000034748   -0.000609811
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003200998 RMS     0.001391384

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003357593 RMS     0.001632887
 Search for a local minimum.
 Step number  13 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    7    8    9   10   11
                                                     12   13
 DE= -2.33D-05 DEPred=-1.72D-05 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 7.11D-02 DXNew= 2.4000D+00 2.1340D-01
 Trust test= 1.36D+00 RLast= 7.11D-02 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.51375
           R2           0.15865   2.00052
           R3           0.01006   0.02855   0.49686
           A1          -0.02974  -0.09239  -0.01779   0.14918
           A2           0.04046  -0.01747  -0.00476   0.05409   0.25313
           D1           0.00050   0.00085   0.00003  -0.00216  -0.00047
                          D1
           D1           0.00249
 ITU=  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00246   0.11898   0.27002   0.49325   0.50840
     Eigenvalues ---    2.02283
 RFO step:  Lambda=-1.10968763D-05 EMin= 2.45506027D-03
 Quartic linear search produced a step of  0.65948.
 Iteration  1 RMS(Cart)=  0.00332457 RMS(Int)=  0.00004563
 Iteration  2 RMS(Cart)=  0.00004941 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40543  -0.00172  -0.00140  -0.00189  -0.00329   2.40214
    R2        2.10590  -0.00336  -0.00040  -0.00096  -0.00136   2.10454
    R3        1.88970  -0.00028  -0.00005  -0.00033  -0.00037   1.88933
    A1        2.98496   0.00055  -0.00424   0.00410  -0.00014   2.98482
    A2        1.90809   0.00117   0.00219   0.00281   0.00500   1.91310
    D1       -3.09910  -0.00011  -0.04664   0.01142  -0.03523  -3.13432
         Item               Value     Threshold  Converged?
 Maximum Force            0.003358     0.000450     NO 
 RMS     Force            0.001633     0.000300     NO 
 Maximum Displacement     0.004315     0.001800     NO 
 RMS     Displacement     0.003307     0.001200     NO 
 Predicted change in Energy=-1.024120D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.614592    0.010975    0.005523
      2          8           0       -6.433038    0.206357   -0.420620
      3          7           0       -8.689179   -0.195481    0.212675
      4          1           0       -5.837401    0.453789    0.343302
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.271158   0.000000
     3  N    1.113675   2.377542   0.000000
     4  H    1.862415   0.999791   2.927670   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174233    0.034497    0.000470
      2          8           0       -1.086521   -0.127797   -0.000143
      3          7           0        1.287448    0.002494   -0.000259
      4          1           0       -1.539603    0.763437   -0.000334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         615.9925140          11.2590161          11.0569216
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5481290612 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.37D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000005   -0.000000   -0.000162 Ang=   0.02 deg.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880405104     A.U. after    9 cycles
            NFock=  9  Conv=0.27D-08     -V/T= 2.0094
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.000911302   -0.000396785   -0.000552102
      2        8          -0.000363013    0.000079925    0.000794657
      3        7           0.001225836    0.000336684    0.000029146
      4        1           0.000048478   -0.000019824   -0.000271701
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001225836 RMS     0.000559450

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001239811 RMS     0.000615449
 Search for a local minimum.
 Step number  14 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    8    9   10   11   12
                                                     13   14
 DE= -1.29D-05 DEPred=-1.02D-05 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 3.58D-02 DXNew= 2.4000D+00 1.0728D-01
 Trust test= 1.26D+00 RLast= 3.58D-02 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.48147
           R2           0.04751   1.71877
           R3          -0.00886  -0.00753   0.49426
           A1           0.04030   0.02195  -0.01445   0.16626
           A2           0.07508   0.07225   0.00786   0.01206   0.22566
           D1          -0.00035  -0.00042  -0.00022  -0.00262   0.00003
                          D1
           D1           0.00261
 ITU=  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00257   0.16042   0.20274   0.49038   0.50813
     Eigenvalues ---    1.72479
 RFO step:  Lambda=-2.59355860D-06 EMin= 2.56910320D-03
 Quartic linear search produced a step of  0.40767.
 Iteration  1 RMS(Cart)=  0.00151929 RMS(Int)=  0.00002921
 Iteration  2 RMS(Cart)=  0.00001472 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40214  -0.00046  -0.00134  -0.00021  -0.00155   2.40059
    R2        2.10454  -0.00124  -0.00055  -0.00027  -0.00083   2.10371
    R3        1.88933  -0.00018  -0.00015  -0.00019  -0.00034   1.88899
    A1        2.98482   0.00058  -0.00006   0.00379   0.00373   2.98856
    A2        1.91310   0.00039   0.00204   0.00028   0.00232   1.91542
    D1       -3.13432  -0.00002  -0.01436   0.01092  -0.00344  -3.13776
         Item               Value     Threshold  Converged?
 Maximum Force            0.001240     0.000450     NO 
 RMS     Force            0.000615     0.000300     NO 
 Maximum Displacement     0.002778     0.001800     NO 
 RMS     Displacement     0.001533     0.001200     NO 
 Predicted change in Energy=-2.474249D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.614774    0.010468    0.004053
      2          8           0       -6.433431    0.206460   -0.419936
      3          7           0       -8.688657   -0.195130    0.213345
      4          1           0       -5.837349    0.453842    0.343418
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.270335   0.000000
     3  N    1.113238   2.376629   0.000000
     4  H    1.863059   0.999611   2.927122   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174153    0.032963    0.000242
      2          8           0       -1.086044   -0.127213   -0.000074
      3          7           0        1.286996    0.003347   -0.000133
      4          1           0       -1.539691    0.763532   -0.000168
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         618.7520014          11.2672931          11.0657889
 Standard basis: 6-31G(d) (6D, 7F)
 There are    47 symmetry adapted cartesian basis functions of A   symmetry.
 There are    47 symmetry adapted basis functions of A   symmetry.
    47 basis functions,    88 primitive gaussians,    47 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5774689962 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    47 RedAO= T EigKep=  1.35D-03  NBF=    47
 NBsUse=    47 1.00D-06 EigRej= -1.00D+00 NBFU=    47
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-46006.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000008   -0.000000   -0.000024 Ang=  -0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=21451203.
 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) =  -184.880408010     A.U. after    8 cycles
            NFock=  8  Conv=0.63D-08     -V/T= 2.0094
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.000147702   -0.000114935   -0.000166634
      2        8           0.000144736    0.000068415    0.000107929
      3        7           0.000043224    0.000056788    0.000104539
      4        1          -0.000040257   -0.000010268   -0.000045834
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000166634 RMS     0.000099966

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000249404 RMS     0.000111401
 Search for a local minimum.
 Step number  15 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15
 DE= -2.91D-06 DEPred=-2.47D-06 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 5.87D-03 DXNew= 2.4000D+00 1.7599D-02
 Trust test= 1.17D+00 RLast= 5.87D-03 DXMaxT set to 1.43D+00
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.53364
           R2           0.11312   1.78454
           R3          -0.01127  -0.01908   0.49125
           A1           0.06452   0.08332  -0.00388   0.13420
           A2           0.05306   0.04689   0.01100  -0.00543   0.23528
           D1          -0.00318  -0.00466  -0.00034  -0.00346   0.00149
                          D1
           D1           0.00248
 ITU=  1  1  1  1  1  1  1
     Eigenvalues ---    0.00237   0.11949   0.22779   0.49032   0.54000
     Eigenvalues ---    1.80141
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    15   14
 RFO step:  Lambda=-4.98102829D-07.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.13904224D-07 EMin= 2.36588081D-03
 Quartic linear search produced a step of  0.21177.
 Iteration  1 RMS(Cart)=  0.00086750 RMS(Int)=  0.00000639
 Iteration  2 RMS(Cart)=  0.00000447 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40059   0.00009  -0.00033   0.00026  -0.00007   2.40052
    R2        2.10371  -0.00003  -0.00017   0.00006  -0.00011   2.10360
    R3        1.88899  -0.00006  -0.00007  -0.00005  -0.00012   1.88887
    A1        2.98856   0.00025   0.00079   0.00113   0.00192   2.99048
    A2        1.91542  -0.00001   0.00049  -0.00042   0.00007   1.91549
    D1       -3.13776  -0.00001  -0.00073  -0.00074  -0.00146  -3.13923
         Item               Value     Threshold  Converged?
 Maximum Force            0.000249     0.000450     YES
 RMS     Force            0.000111     0.000300     YES
 Maximum Displacement     0.001500     0.001800     YES
 RMS     Displacement     0.000872     0.001200     YES
 Predicted change in Energy=-2.490465D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2703         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.1132         -DE/DX =    0.0                 !
 ! R3    R(2,4)                  0.9996         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              171.2318         -DE/DX =    0.0002              !
 ! A2    A(1,2,4)              109.7456         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,4)           -179.7806         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -7.614774    0.010468    0.004053
      2          8           0       -6.433431    0.206460   -0.419936
      3          7           0       -8.688657   -0.195130    0.213345
      4          1           0       -5.837349    0.453842    0.343418
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  O    1.270335   0.000000
     3  N    1.113238   2.376629   0.000000
     4  H    1.863059   0.999611   2.927122   0.000000
 Stoichiometry    HN2O(1+)
 Framework group  C1[X(HN2O)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.174153    0.032963    0.000242
      2          8           0       -1.086044   -0.127213   -0.000074
      3          7           0        1.286996    0.003347   -0.000133
      4          1           0       -1.539691    0.763532   -0.000168
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         618.7520014          11.2672931          11.0657889

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.61780 -14.87944 -14.79639  -1.55656  -1.42862
 Alpha  occ. eigenvalues --   -1.04572  -0.88410  -0.86403  -0.78175  -0.73770
 Alpha  occ. eigenvalues --   -0.68527
 Alpha virt. eigenvalues --   -0.36138  -0.33555  -0.28019  -0.17452   0.19560
 Alpha virt. eigenvalues --    0.28957   0.30861   0.31426   0.41074   0.42207
 Alpha virt. eigenvalues --    0.46246   0.46573   0.57842   0.63479   0.67331
 Alpha virt. eigenvalues --    0.77441   1.01686   1.04873   1.07040   1.07166
 Alpha virt. eigenvalues --    1.16583   1.34331   1.35121   1.58966   1.64322
 Alpha virt. eigenvalues --    1.69749   1.76605   2.03052   2.19780   2.40335
 Alpha virt. eigenvalues --    2.53055   2.54406   2.69651   3.17591   3.55238
 Alpha virt. eigenvalues --    3.76991
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    5.727915   0.250849   0.381146  -0.009282
     2  O    0.250849   7.993851  -0.070893   0.220731
     3  N    0.381146  -0.070893   6.499109   0.000666
     4  H   -0.009282   0.220731   0.000666   0.232690
 Mulliken charges:
               1
     1  N    0.649372
     2  O   -0.394538
     3  N    0.189972
     4  H    0.555194
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.649372
     2  O    0.160656
     3  N    0.189972
 Electronic spatial extent (au):  <R**2>=            112.8819
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.6946    Y=              1.8643    Z=             -0.0000  Tot=              2.5194
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -8.1917   YY=            -12.4363   ZZ=            -14.3231
   XY=             -3.1720   XZ=              0.0005   YZ=             -0.0003
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.4587   YY=             -0.7860   ZZ=             -2.6727
   XY=             -3.1720   XZ=              0.0005   YZ=             -0.0003
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -11.3141  YYY=              1.8477  ZZZ=             -0.0001  XYY=             -3.2492
  XXY=              4.9853  XXZ=             -0.0018  XZZ=             -0.7699  YZZ=              0.2411
  YYZ=             -0.0003  XYZ=              0.0005
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -81.6467 YYYY=            -10.1641 ZZZZ=            -10.1660 XXXY=             -8.7719
 XXXZ=              0.0026 YYYX=             -3.2750 YYYZ=             -0.0004 ZZZX=              0.0003
 ZZZY=             -0.0002 XXYY=            -14.1454 XXZZ=            -18.2155 YYZZ=             -3.5698
 XXYZ=             -0.0007 YYXZ=              0.0005 ZZXY=             -0.4783
 N-N= 6.657746899618D+01 E-N=-5.585688572917D+02  KE= 1.831556000399D+02
 1\1\GINC-NID00356\FOpt\RB3LYP\6-31G(d)\H1N2O1(1+)\VIRGANDH\13-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\N2OH\\1,1\N,-7.6147737275,0.0104675565,0.00
 40526766\O,-6.4334305224,0.2064602907,-0.4199364213\N,-8.6886568921,-0
 .1951300677,0.2133454894\H,-5.837348858,0.4538422205,0.3434182553\\Ver
 sion=ES64L-G16RevA.03\State=1-A\HF=-184.880408\RMSD=6.251e-09\RMSF=9.9
 97e-05\Dipole=0.7723243,0.256374,0.5659173\Quadrupole=3.077904,-1.6339
 593,-1.4439447,1.3307635,1.4049806,0.3923972\PG=C01 [X(H1N2O1)]\\@


 MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE 
 Job cpu time:       0 days  0 hours 18 minutes 26.6 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 45.2 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:46:46 2020.
