Jump to content

Log. File1NH3

From ChemWiki
Entering Link 1 = C:\G09W\l1.exe PID=      5580.
 
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
           Gaussian, Inc.  All Rights Reserved.
 
This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
 
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
 
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
 
The following legend is applicable only to US Government
contracts under FAR:
 
                   RESTRICTED RIGHTS LEGEND
 
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
 
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
 
 
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
 
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09:  EM64W-G09RevC.01 23-Sep-2011
               22-Feb-2013 
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3 Opt.chk
----------------------------------------
# opt b3lyp/6-31g(d,p) geom=connectivity
----------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=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;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------
NH3 Optimization
----------------
Charge =  0 Multiplicity = 1
Symbolic Z-Matrix:
N                     0.02283   2.44292   0. 
H                     0.35615   1.50011   0. 
H                     0.35617   2.91432   0.8165 
H                     0.35617   2.91432  -0.8165 

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                          ----------------------------
                          !    Initial Parameters    !
                          ! (Angstroms and Degrees)  !
--------------------------                            --------------------------
! Name  Definition              Value          Derivative Info.                !
--------------------------------------------------------------------------------
! R1    R(1,2)                  1.0            estimate D2E/DX2                !
! R2    R(1,3)                  1.0            estimate D2E/DX2                !
! R3    R(1,4)                  1.0            estimate D2E/DX2                !
! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
! A3    A(3,1,4)              109.4713         estimate D2E/DX2                !
! D1    D(2,1,4,3)           -120.0            estimate D2E/DX2                !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=     20 maximum allowed number of steps=    100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
                         Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0        0.022831    2.442922    0.000000
     2          1           0        0.356153    1.500109    0.000000
     3          1           0        0.356170    2.914323    0.816497
     4          1           0        0.356170    2.914323   -0.816497
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4
    1  N    0.000000
    2  H    1.000000   0.000000
    3  H    1.000000   1.632993   0.000000
    4  H    1.000000   1.632993   1.632993   0.000000
Stoichiometry    H3N
Framework group  C3V[C3(N),3SGV(H)]
Deg. of freedom     2
Full point group                 C3V     NOp   6
Largest Abelian subgroup         CS      NOp   2
Largest concise Abelian subgroup CS      NOp   2
                        Standard orientation:                         
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0        0.000000    0.000000    0.100000
     2          1           0        0.000000    0.942809   -0.233333
     3          1           0       -0.816497   -0.471405   -0.233333
     4          1           0        0.816497   -0.471405   -0.233333
---------------------------------------------------------------------
Rotational constants (GHZ):    311.9520284    311.9520284    188.0456771
Standard basis: 6-31G(d,p) (6D, 7F)
There are    20 symmetry adapted basis functions of A'  symmetry.
There are    10 symmetry adapted basis functions of A"  symmetry.
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
   30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
    5 alpha electrons        5 beta electrons
      nuclear repulsion energy        12.0848827103 Hartrees.
NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    30 RedAO= T  NBF=    20    10
NBsUse=    30 1.00D-06 NBFU=    20    10
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
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
        Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
        NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
        I1Cent=           4 NGrid=           0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
      Occupied  (A1) (A1) (E) (E) (A1)
      Virtual   (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E)
                (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                (E) (E) (A1)
The electronic state of the initial guess is 1-A1.
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.
Keep R1 ints in memory in canonical form, NReq=1020881.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -56.5566415542     A.U. after   10 cycles
            Convg  =    0.3587D-09             -V/T =  2.0081
**********************************************************************
           Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
      Occupied  (A1) (A1) (E) (E) (A1)
      Virtual   (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
                (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                (E) (E) (A1)
The electronic state is 1-A1.
Alpha  occ. eigenvalues --  -14.29693  -0.84375  -0.45870  -0.45870  -0.24294
Alpha virt. eigenvalues --    0.08637   0.17688   0.17688   0.68444   0.68444
Alpha virt. eigenvalues --    0.71649   0.87451   0.88827   0.88827   1.11418
Alpha virt. eigenvalues --    1.43213   1.43213   1.90050   2.08379   2.22045
Alpha virt. eigenvalues --    2.22045   2.42718   2.42718   2.72733   3.01137
Alpha virt. eigenvalues --    3.01137   3.26987   3.44047   3.44047   3.94352
         Condensed to atoms (all electrons):
             1          2          3          4
    1  N    6.677945   0.351508   0.351508   0.351508
    2  H    0.351508   0.468368  -0.032016  -0.032016
    3  H    0.351508  -0.032016   0.468368  -0.032016
    4  H    0.351508  -0.032016  -0.032016   0.468368
Mulliken atomic charges:
             1
    1  N   -0.732469
    2  H    0.244156
    3  H    0.244156
    4  H    0.244156
Sum of Mulliken atomic charges =   0.00000
Mulliken charges with hydrogens summed into heavy atoms:
             1
    1  N    0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
Electronic spatial extent (au):  <R**2>=             25.7940
Charge=              0.0000 electrons
Dipole moment (field-independent basis, Debye):
   X=              0.0000    Y=              0.0000    Z=             -1.6447  Tot=              1.6447
Quadrupole moment (field-independent basis, Debye-Ang):
  XX=             -5.9781   YY=             -5.9781   ZZ=             -8.8082
  XY=              0.0000   XZ=              0.0000   YZ=              0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
  XX=              0.9434   YY=              0.9434   ZZ=             -1.8868
  XY=              0.0000   XZ=              0.0000   YZ=              0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
 XXX=              0.0000  YYY=              0.8292  ZZZ=             -1.4591  XYY=              0.0000
 XXY=             -0.8292  XXZ=             -0.7682  XZZ=              0.0000  YZZ=              0.0000
 YYZ=             -0.7682  XYZ=              0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=             -9.3201 YYYY=             -9.3201 ZZZZ=             -9.3093 XXXY=              0.0000
XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.2765 ZZZX=              0.0000
ZZZY=              0.0000 XXYY=             -3.1067 XXZZ=             -3.2148 YYZZ=             -3.2148
XXYZ=              0.2765 YYXZ=              0.0000 ZZXY=              0.0000
N-N= 1.208488271032D+01 E-N=-1.560985990974D+02  KE= 5.610338644448D+01
Symmetry A'   KE= 5.345703832435D+01
Symmetry A"   KE= 2.646348120122D+00
Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
     1        7          -0.019937670    0.000000240    0.000000000
     2        1           0.006645768   -0.010141040   -0.000000001
     3        1           0.006645951    0.005070399    0.008782329
     4        1           0.006645951    0.005070401   -0.008782328
-------------------------------------------------------------------
Cartesian Forces:  Max     0.019937670 RMS     0.008359284
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max     0.011776285 RMS     0.008020952
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           0.47688
          R2           0.00000   0.47688
          R3           0.00000   0.00000   0.47688
          A1           0.00000   0.00000   0.00000   0.16000
          A2           0.00000   0.00000   0.00000   0.00000   0.16000
          A3           0.00000   0.00000   0.00000   0.00000   0.00000
          D1           0.00000   0.00000   0.00000   0.00000   0.00000
                         A3        D1
          A3           0.16000
          D1           0.00000   0.01028
ITU=  0
    Eigenvalues ---    0.05635   0.16000   0.16000   0.47688   0.47688
    Eigenvalues ---    0.47688
RFO step:  Lambda=-1.35415163D-03 EMin= 5.63503300D-02
Linear search not attempted -- first point.
Iteration  1 RMS(Cart)=  0.02019479 RMS(Int)=  0.00124340
Iteration  2 RMS(Cart)=  0.00078169 RMS(Int)=  0.00088302
Iteration  3 RMS(Cart)=  0.00000081 RMS(Int)=  0.00088302
ClnCor:  largest displacement from symmetrization is 1.14D-03 for atom     4.
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                (Linear)    (Quad)   (Total)
   R1        1.88973   0.01178   0.00000   0.02462   0.02494   1.91467
   R2        1.88973   0.01178   0.00000   0.02462   0.02494   1.91467
   R3        1.88973   0.01178   0.00000   0.02462   0.02494   1.91467
   A1        1.91063  -0.00042   0.00000  -0.02750  -0.03049   1.88015
   A2        1.91063  -0.00294   0.00000  -0.03065  -0.03049   1.88015
   A3        1.91063  -0.00294   0.00000  -0.03065  -0.03049   1.88015
   D1       -2.09440   0.00411   0.00000   0.07122   0.07057  -2.02382
        Item               Value     Threshold  Converged?
Maximum Force            0.011776     0.000450     NO 
RMS     Force            0.008021     0.000300     NO 
Maximum Displacement     0.046130     0.001800     NO 
RMS     Displacement     0.020264     0.001200     NO 
Predicted change in Energy=-6.693286D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
                         Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0       -0.001580    2.442923    0.000000
     2          1           0        0.364249    1.498072    0.000000
     3          1           0        0.364266    2.915341    0.818261
     4          1           0        0.364266    2.915341   -0.818261
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4
    1  N    0.000000
    2  H    1.013199   0.000000
    3  H    1.013199   1.636522   0.000000
    4  H    1.013199   1.636522   1.636522   0.000000
Stoichiometry    H3N
Framework group  C3V[C3(N),3SGV(H)]
Deg. of freedom     2
Full point group                 C3V     NOp   6
Largest Abelian subgroup         CS      NOp   2
Largest concise Abelian subgroup CS      NOp   2
                        Standard orientation:                         
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0        0.000000    0.000000    0.109752
     2          1           0        0.000000    0.944846   -0.256088
     3          1           0       -0.818261   -0.472423   -0.256088
     4          1           0        0.818261   -0.472423   -0.256088
---------------------------------------------------------------------
Rotational constants (GHZ):    300.3950868    300.3950868    187.2356604
Standard basis: 6-31G(d,p) (6D, 7F)
There are    20 symmetry adapted basis functions of A'  symmetry.
There are    10 symmetry adapted basis functions of A"  symmetry.
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
   30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
    5 alpha electrons        5 beta electrons
      nuclear repulsion energy        11.9380158468 Hartrees.
NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    30 RedAO= T  NBF=    20    10
NBsUse=    30 1.00D-06 NBFU=    20    10
Initial guess read from the read-write file.
B after Tr=     0.000000    0.000000    0.000000
        Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
Initial guess orbital symmetries:
      Occupied  (A1) (A1) (E) (E) (A1)
      Virtual   (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
                (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                (E) (E) (A1)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
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
        Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
        NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
        I1Cent=           4 NGrid=           0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=1020881.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -56.5575581467     A.U. after    9 cycles
            Convg  =    0.6534D-08             -V/T =  2.0090
Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
     1        7          -0.007509847    0.000000090    0.000000000
     2        1           0.002503270   -0.000999971    0.000000000
     3        1           0.002503288    0.000499940    0.000865974
     4        1           0.002503288    0.000499940   -0.000865974
-------------------------------------------------------------------
Cartesian Forces:  Max     0.007509847 RMS     0.002552723
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max     0.002703559 RMS     0.001967803
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= -9.17D-04 DEPred=-6.69D-04 R= 1.37D+00
SS=  1.41D+00  RLast= 9.82D-02 DXNew= 5.0454D-01 2.9448D-01
Trust test= 1.37D+00 RLast= 9.82D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
                         R1        R2        R3        A1        A2
          R1           0.48598
          R2           0.00910   0.48598
          R3           0.00910   0.00910   0.48598
          A1           0.04167   0.04167   0.04167   0.14285
          A2           0.03338   0.03338   0.03338  -0.01714   0.14349
          A3           0.03338   0.03338   0.03338  -0.01714  -0.01651
          D1           0.00949   0.00949   0.00949   0.00253   0.00136
                         A3        D1
          A3           0.14349
          D1           0.00136   0.01213
ITU=  1  0
Use linear search instead of GDIIS.
    Eigenvalues ---    0.03863   0.15225   0.16000   0.47688   0.47688
    Eigenvalues ---    0.51175
RFO step:  Lambda=-2.09838908D-04 EMin= 3.86339120D-02
Quartic linear search produced a step of  0.54222.
Iteration  1 RMS(Cart)=  0.02409429 RMS(Int)=  0.00193186
Iteration  2 RMS(Cart)=  0.00094972 RMS(Int)=  0.00164682
Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00164682
ClnCor:  largest displacement from symmetrization is 7.42D-05 for atom     4.
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                (Linear)    (Quad)   (Total)
   R1        1.91467   0.00184   0.01352  -0.00342   0.01009   1.92476
   R2        1.91467   0.00184   0.01352  -0.00342   0.01009   1.92476
   R3        1.91467   0.00184   0.01352  -0.00342   0.01009   1.92476
   A1        1.88015  -0.00041  -0.01653  -0.01942  -0.03891   1.84124
   A2        1.88015  -0.00218  -0.01653  -0.02122  -0.03891   1.84124
   A3        1.88015  -0.00218  -0.01653  -0.02122  -0.03891   1.84124
   D1       -2.02382   0.00270   0.03827   0.04437   0.07988  -1.94394
        Item               Value     Threshold  Converged?
Maximum Force            0.002704     0.000450     NO 
RMS     Force            0.001968     0.000300     NO 
Maximum Displacement     0.050243     0.001800     NO 
RMS     Displacement     0.024427     0.001200     NO 
Predicted change in Energy=-2.139912D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
                         Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0       -0.028167    2.442923    0.000000
     2          1           0        0.373117    1.506766    0.000000
     3          1           0        0.373134    2.910994    0.810731
     4          1           0        0.373134    2.910994   -0.810731
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4
    1  N    0.000000
    2  H    1.018537   0.000000
    3  H    1.018537   1.621463   0.000000
    4  H    1.018537   1.621463   1.621463   0.000000
Stoichiometry    H3N
Framework group  C3V[C3(N),3SGV(H)]
Deg. of freedom     2
Full point group                 C3V     NOp   6
Largest Abelian subgroup         CS      NOp   2
Largest concise Abelian subgroup CS      NOp   2
                        Standard orientation:                         
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0        0.000000    0.000000    0.120389
     2          1           0        0.000000    0.936152   -0.280907
     3          1           0       -0.810731   -0.468076   -0.280907
     4          1           0        0.810731   -0.468076   -0.280907
---------------------------------------------------------------------
Rotational constants (GHZ):    292.9238796    292.9238796    190.7296079
Standard basis: 6-31G(d,p) (6D, 7F)
There are    20 symmetry adapted basis functions of A'  symmetry.
There are    10 symmetry adapted basis functions of A"  symmetry.
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
   30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
    5 alpha electrons        5 beta electrons
      nuclear repulsion energy        11.8895444290 Hartrees.
NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    30 RedAO= T  NBF=    20    10
NBsUse=    30 1.00D-06 NBFU=    20    10
Initial guess read from the read-write file.
B after Tr=     0.000000    0.000000    0.000000
        Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
Initial guess orbital symmetries:
      Occupied  (A1) (A1) (E) (E) (A1)
      Virtual   (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
                (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                (E) (E) (A1)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
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
        Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
        NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
        I1Cent=           4 NGrid=           0.
Petite list used in FoFCou.
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.
Keep R1 ints in memory in canonical form, NReq=1020881.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -56.5577652330     A.U. after    9 cycles
            Convg  =    0.9558D-08             -V/T =  2.0091
Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
     1        7           0.000991422   -0.000000012    0.000000000
     2        1          -0.000330473    0.000076907    0.000000000
     3        1          -0.000330474   -0.000038447   -0.000066600
     4        1          -0.000330474   -0.000038447    0.000066600
-------------------------------------------------------------------
Cartesian Forces:  Max     0.000991422 RMS     0.000332703
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max     0.000349769 RMS     0.000256429
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 -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points    1    2    3
DE= -2.07D-04 DEPred=-2.14D-04 R= 9.68D-01
SS=  1.41D+00  RLast= 1.06D-01 DXNew= 5.0454D-01 3.1788D-01
Trust test= 9.68D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01
The second derivative matrix:
                         R1        R2        R3        A1        A2
          R1           0.48945
          R2           0.01256   0.48945
          R3           0.01256   0.01256   0.48945
          A1           0.05759   0.05759   0.05759   0.13343
          A2           0.03708   0.03708   0.03708  -0.02934   0.13673
          A3           0.03708   0.03708   0.03708  -0.02934  -0.02327
          D1           0.02470   0.02470   0.02470   0.00854  -0.00444
                         A3        D1
          A3           0.13673
          D1          -0.00444   0.02870
ITU=  1  1  0
Use linear search instead of GDIIS.
    Eigenvalues ---    0.04274   0.15086   0.16000   0.47688   0.47688
    Eigenvalues ---    0.52248
RFO step:  Lambda=-1.24738675D-08 EMin= 4.27386035D-02
Quartic linear search produced a step of -0.10890.
Iteration  1 RMS(Cart)=  0.00273016 RMS(Int)=  0.00011268
Iteration  2 RMS(Cart)=  0.00001082 RMS(Int)=  0.00011206
Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011206
ClnCor:  largest displacement from symmetrization is 7.70D-05 for atom     4.
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                (Linear)    (Quad)   (Total)
   R1        1.92476  -0.00020  -0.00110   0.00005  -0.00107   1.92368
   R2        1.92476  -0.00020  -0.00110   0.00005  -0.00107   1.92368
   R3        1.92476  -0.00020  -0.00110   0.00005  -0.00107   1.92368
   A1        1.84124   0.00008   0.00424  -0.00015   0.00438   1.84562
   A2        1.84124   0.00032   0.00424   0.00013   0.00438   1.84562
   A3        1.84124   0.00032   0.00424   0.00013   0.00438   1.84562
   D1       -1.94394  -0.00035  -0.00870   0.00006  -0.00851  -1.95245
        Item               Value     Threshold  Converged?
Maximum Force            0.000350     0.000450     YES
RMS     Force            0.000256     0.000300     YES
Maximum Displacement     0.005499     0.001800     NO 
RMS     Displacement     0.002719     0.001200     NO 
Predicted change in Energy=-3.715384D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
                         Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0       -0.025257    2.442923    0.000000
     2          1           0        0.372150    1.505731    0.000000
     3          1           0        0.372167    2.911512    0.811628
     4          1           0        0.372167    2.911512   -0.811628
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4
    1  N    0.000000
    2  H    1.017969   0.000000
    3  H    1.017969   1.623256   0.000000
    4  H    1.017969   1.623256   1.623256   0.000000
Stoichiometry    H3N
Framework group  C3V[C3(N),3SGV(H)]
Deg. of freedom     2
Full point group                 C3V     NOp   6
Largest Abelian subgroup         CS      NOp   2
Largest concise Abelian subgroup CS      NOp   2
                        Standard orientation:                         
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0        0.000000    0.000000    0.119226
     2          1           0        0.000000    0.937187   -0.278193
     3          1           0       -0.811628   -0.468594   -0.278193
     4          1           0        0.811628   -0.468594   -0.278193
---------------------------------------------------------------------
Rotational constants (GHZ):    293.7353691    293.7353691    190.3083676
Standard basis: 6-31G(d,p) (6D, 7F)
There are    20 symmetry adapted basis functions of A'  symmetry.
There are    10 symmetry adapted basis functions of A"  symmetry.
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
   30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
    5 alpha electrons        5 beta electrons
      nuclear repulsion energy        11.8945483381 Hartrees.
NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    30 RedAO= T  NBF=    20    10
NBsUse=    30 1.00D-06 NBFU=    20    10
Initial guess read from the read-write file.
B after Tr=     0.000000    0.000000    0.000000
        Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
Initial guess orbital symmetries:
      Occupied  (A1) (A1) (E) (E) (A1)
      Virtual   (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
                (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                (E) (E) (A1)
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.
Keep R1 ints in memory in canonical form, NReq=1020881.
SCF Done:  E(RB3LYP) =  -56.5577686257     A.U. after    7 cycles
            Convg  =    0.7078D-09             -V/T =  2.0091
Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
     1        7           0.000004425    0.000000000    0.000000000
     2        1          -0.000001475    0.000004978    0.000000000
     3        1          -0.000001475   -0.000002489   -0.000004311
     4        1          -0.000001475   -0.000002489    0.000004311
-------------------------------------------------------------------
Cartesian Forces:  Max     0.000004978 RMS     0.000002893
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max     0.000005159 RMS     0.000003410
Search for a local minimum.
Step number   4 out of a maximum of   20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points    1    2    3    4
DE= -3.39D-06 DEPred=-3.72D-06 R= 9.13D-01
SS=  1.41D+00  RLast= 1.16D-02 DXNew= 5.3461D-01 3.4656D-02
Trust test= 9.13D-01 RLast= 1.16D-02 DXMaxT set to 3.18D-01
The second derivative matrix:
                         R1        R2        R3        A1        A2
          R1           0.48892
          R2           0.01204   0.48892
          R3           0.01204   0.01204   0.48892
          A1           0.04747   0.04747   0.04747   0.12691
          A2           0.03313   0.03313   0.03313  -0.03259   0.13729
          A3           0.03313   0.03313   0.03313  -0.03259  -0.02271
          D1           0.01692   0.01692   0.01692   0.00477  -0.00854
                         A3        D1
          A3           0.13729
          D1          -0.00854   0.02847
ITU=  1  1  1  0
    Eigenvalues ---    0.04614   0.15382   0.16000   0.47688   0.47688
    Eigenvalues ---    0.52034
En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
RFO step:  Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs:    1.00049   -0.00049
Iteration  1 RMS(Cart)=  0.00000666 RMS(Int)=  0.00000001
Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
ClnCor:  largest displacement from symmetrization is 2.40D-07 for atom     4.
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (DIIS)     (GDIIS)  (Total)
   R1        1.92368  -0.00001   0.00000  -0.00001  -0.00001   1.92367
   R2        1.92368  -0.00001   0.00000  -0.00001  -0.00001   1.92367
   R3        1.92368  -0.00001   0.00000  -0.00001  -0.00001   1.92367
   A1        1.84562   0.00000   0.00000   0.00000   0.00000   1.84562
   A2        1.84562   0.00000   0.00000   0.00000   0.00000   1.84562
   A3        1.84562   0.00000   0.00000   0.00000   0.00000   1.84562
   D1       -1.95245   0.00000   0.00000   0.00001   0.00000  -1.95244
        Item               Value     Threshold  Converged?
Maximum Force            0.000005     0.000450     YES
RMS     Force            0.000003     0.000300     YES
Maximum Displacement     0.000010     0.001800     YES
RMS     Displacement     0.000007     0.001200     YES
Predicted change in Energy=-7.830148D-11
Optimization completed.
   -- Stationary point found.
                          ----------------------------
                          !   Optimized Parameters   !
                          ! (Angstroms and Degrees)  !
--------------------------                            --------------------------
! Name  Definition              Value          Derivative Info.                !
--------------------------------------------------------------------------------
! R1    R(1,2)                  1.018          -DE/DX =    0.0                 !
! R2    R(1,3)                  1.018          -DE/DX =    0.0                 !
! R3    R(1,4)                  1.018          -DE/DX =    0.0                 !
! A1    A(2,1,3)              105.7463         -DE/DX =    0.0                 !
! A2    A(2,1,4)              105.7463         -DE/DX =    0.0                 !
! A3    A(3,1,4)              105.7463         -DE/DX =    0.0                 !
! D1    D(2,1,4,3)           -111.867          -DE/DX =    0.0                 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
                         Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0       -0.025257    2.442923    0.000000
     2          1           0        0.372150    1.505731    0.000000
     3          1           0        0.372167    2.911512    0.811628
     4          1           0        0.372167    2.911512   -0.811628
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4
    1  N    0.000000
    2  H    1.017969   0.000000
    3  H    1.017969   1.623256   0.000000
    4  H    1.017969   1.623256   1.623256   0.000000
Stoichiometry    H3N
Framework group  C3V[C3(N),3SGV(H)]
Deg. of freedom     2
Full point group                 C3V     NOp   6
Largest Abelian subgroup         CS      NOp   2
Largest concise Abelian subgroup CS      NOp   2
                        Standard orientation:                         
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          7           0        0.000000    0.000000    0.119226
     2          1           0        0.000000    0.937187   -0.278193
     3          1           0       -0.811628   -0.468594   -0.278193
     4          1           0        0.811628   -0.468594   -0.278193
---------------------------------------------------------------------
Rotational constants (GHZ):    293.7353691    293.7353691    190.3083676
**********************************************************************
           Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
      Occupied  (A1) (A1) (E) (E) (A1)
      Virtual   (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
                (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                (E) (E) (A1)
The electronic state is 1-A1.
Alpha  occ. eigenvalues --  -14.30568  -0.84466  -0.45030  -0.45030  -0.25317
Alpha virt. eigenvalues --    0.07985   0.16923   0.16923   0.67852   0.67852
Alpha virt. eigenvalues --    0.71437   0.87556   0.87556   0.88553   1.13371
Alpha virt. eigenvalues --    1.41879   1.41879   1.83053   2.09377   2.24220
Alpha virt. eigenvalues --    2.24220   2.34643   2.34643   2.79254   2.95071
Alpha virt. eigenvalues --    2.95071   3.19855   3.42896   3.42896   3.90462
         Condensed to atoms (all electrons):
             1          2          3          4
    1  N    6.703103   0.337979   0.337979   0.337979
    2  H    0.337979   0.487746  -0.032368  -0.032368
    3  H    0.337979  -0.032368   0.487746  -0.032368
    4  H    0.337979  -0.032368  -0.032368   0.487746
Mulliken atomic charges:
             1
    1  N   -0.717038
    2  H    0.239013
    3  H    0.239013
    4  H    0.239013
Sum of Mulliken atomic charges =   0.00000
Mulliken charges with hydrogens summed into heavy atoms:
             1
    1  N    0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
Electronic spatial extent (au):  <R**2>=             26.2372
Charge=              0.0000 electrons
Dipole moment (field-independent basis, Debye):
   X=              0.0000    Y=              0.0000    Z=             -1.8464  Tot=              1.8464
Quadrupole moment (field-independent basis, Debye-Ang):
  XX=             -6.1590   YY=             -6.1590   ZZ=             -8.7225
  XY=              0.0000   XZ=              0.0000   YZ=              0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
  XX=              0.8545   YY=              0.8545   ZZ=             -1.7090
  XY=              0.0000   XZ=              0.0000   YZ=              0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
 XXX=              0.0000  YYY=              0.7689  ZZZ=             -1.6140  XYY=              0.0000
 XXY=             -0.7689  XXZ=             -0.8495  XZZ=              0.0000  YZZ=              0.0000
 YYZ=             -0.8495  XYZ=              0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=             -9.7161 YYYY=             -9.7161 ZZZZ=             -9.7129 XXXY=              0.0000
XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.3115 ZZZX=              0.0000
ZZZY=              0.0000 XXYY=             -3.2387 XXZZ=             -3.2735 YYZZ=             -3.2735
XXYZ=              0.3115 YYXZ=              0.0000 ZZXY=              0.0000
N-N= 1.189454833805D+01 E-N=-1.556686470907D+02  KE= 5.604585270318D+01
Symmetry A'   KE= 5.342562205983D+01
Symmetry A"   KE= 2.620230643356D+00
1|1|UNPC-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|H3N1|KA1510|22-Feb-2013|0||# 
opt b3lyp/6-31g(d,p) geom=connectivity||NH3 Optimization||0,1|N,-0.025
257211,2.4429228515,0.|H,0.3721501821,1.5057306282,-0.0000001151|H,0.3
721671223,2.9115116799,0.8116281838|H,0.3721671223,2.9115118792,-0.811
6280687||Version=EM64W-G09RevC.01|State=1-A1|HF=-56.5577686|RMSD=7.078
e-010|RMSF=2.893e-006|Dipole=0.7264238,-0.0000088,0.|Quadrupole=-1.270
6034,0.6353017,0.6353017,0.000023,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@


WE HAVE LEARNED THAT NOTHING IS SIMPLE AND
RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED;
THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING;
THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES
AND THE PROFOUNDER THE SURROUNDING DARKNESS.
  --  ALDOUS HUXLEY
Job cpu time:  0 days  0 hours  0 minutes 11.0 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
Normal termination of Gaussian 09 at Fri Feb 22 15:17:41 2013.