View source for MYS NH OPTF POP

 Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=      8156.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64W-G09RevD.01 13-Apr-2013
                11-Feb-2019 
 ******************************************
 %chk=C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul
 trafine
 ----------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7;
 99/9=1/99;
 -------
 NH3 opt
 -------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 N                     0.        0.       -0.13 
 H                     0.       -1.22565   0.30333 
 H                    -1.06145   0.61283   0.30333 
 H                     1.06145   0.61283   0.30333 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3            estimate D2E/DX2                !
 ! R2    R(1,3)                  1.3            estimate D2E/DX2                !
 ! R3    R(1,4)                  1.3            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)              109.4712         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        0.000000    0.000000   -0.130000
      2          1           0        0.000000   -1.225652    0.303333
      3          1           0       -1.061446    0.612826    0.303333
      4          1           0        1.061446    0.612826    0.303333
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.300000   0.000000
     3  H    1.300000   2.122891   0.000000
     4  H    1.300000   2.122891   2.122891   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    0.130000
      2          1           0        0.000000    1.225652   -0.303333
      3          1           0       -1.061446   -0.612826   -0.303333
      4          1           0        1.061446   -0.612826   -0.303333
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    184.5870003    184.5870003    111.2696327
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.2960636629 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  4.89D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
                 (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 The electronic state of the initial guess is 1-A1.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.4439718831     A.U. after   10 cycles
            NFock= 10  Conv=0.43D-08     -V/T= 2.0222

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
                 (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -14.37340  -0.75487  -0.38983  -0.38983  -0.24442
 Alpha virt. eigenvalues --   -0.01286   0.07282   0.07282   0.66974   0.73400
 Alpha virt. eigenvalues --    0.73553   0.73553   0.78745   0.78745   1.03815
 Alpha virt. eigenvalues --    1.50150   1.50150   1.71000   1.80099   1.80099
 Alpha virt. eigenvalues --    1.99855   2.17066   2.17066   2.35923   2.46294
 Alpha virt. eigenvalues --    2.46294   2.72578   3.13013   3.13013   3.69004
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.850794   0.250760   0.250760   0.250760
     2  H    0.250760   0.577813  -0.014799  -0.014799
     3  H    0.250760  -0.014799   0.577813  -0.014799
     4  H    0.250760  -0.014799  -0.014799   0.577813
 Mulliken charges:
               1
     1  N   -0.603074
     2  H    0.201025
     3  H    0.201025
     4  H    0.201025
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 Electronic spatial extent (au):  <R**2>=             33.5974
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.5008  Tot=              1.5008
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.0801   YY=             -6.0801   ZZ=             -9.4890
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.1363   YY=              1.1363   ZZ=             -2.2726
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              1.7433  ZZZ=             -0.6886  XYY=              0.0000
  XXY=             -1.7433  XXZ=             -0.8503  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.8503  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -14.3995 YYYY=            -14.3995 ZZZZ=            -11.3160 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.6554 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.7998 XXZZ=             -4.6054 YYZZ=             -4.6054
 XXYZ=              0.6554 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.296063662912D+00 E-N=-1.498729313603D+02  KE= 5.521577220675D+01
 Symmetry A'   KE= 5.300907535030D+01
 Symmetry A"   KE= 2.206696856451D+00
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: NH3 opt                                                         

 Storage needed:      2904 in NPA,      3721 in NBO ( 805306256 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99989     -14.28388
     2    N    1  S      Val( 2S)     1.72474      -0.67311
     3    N    1  S      Ryd( 3S)     0.00122       1.07696
     4    N    1  S      Ryd( 4S)     0.00000       3.56395
     5    N    1  px     Val( 2p)     1.31331      -0.20292
     6    N    1  px     Ryd( 3p)     0.00012       0.82214
     7    N    1  py     Val( 2p)     1.31331      -0.20292
     8    N    1  py     Ryd( 3p)     0.00012       0.82214
     9    N    1  pz     Val( 2p)     1.72087      -0.21258
    10    N    1  pz     Ryd( 3p)     0.00043       0.72200
    11    N    1  dxy    Ryd( 3d)     0.00038       2.12174
    12    N    1  dxz    Ryd( 3d)     0.00120       1.97304
    13    N    1  dyz    Ryd( 3d)     0.00120       1.97304
    14    N    1  dx2y2  Ryd( 3d)     0.00038       2.12174
    15    N    1  dz2    Ryd( 3d)     0.00105       1.91766

    16    H    2  S      Val( 1S)     0.63859      -0.06565
    17    H    2  S      Ryd( 2S)     0.00087       0.70543
    18    H    2  px     Ryd( 2p)     0.00010       2.14200
    19    H    2  py     Ryd( 2p)     0.00063       2.55986
    20    H    2  pz     Ryd( 2p)     0.00040       2.17346

    21    H    3  S      Val( 1S)     0.63859      -0.06565
    22    H    3  S      Ryd( 2S)     0.00087       0.70543
    23    H    3  px     Ryd( 2p)     0.00050       2.45540
    24    H    3  py     Ryd( 2p)     0.00023       2.24647
    25    H    3  pz     Ryd( 2p)     0.00040       2.17346

    26    H    4  S      Val( 1S)     0.63859      -0.06565
    27    H    4  S      Ryd( 2S)     0.00087       0.70543
    28    H    4  px     Ryd( 2p)     0.00050       2.45540
    29    H    4  py     Ryd( 2p)     0.00023       2.24647
    30    H    4  pz     Ryd( 2p)     0.00040       2.17346


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1   -1.07823      1.99989     6.07222    0.00612     8.07823
      H    2    0.35941      0.00000     0.63859    0.00200     0.64059
      H    3    0.35941      0.00000     0.63859    0.00200     0.64059
      H    4    0.35941      0.00000     0.63859    0.00200     0.64059
 =======================================================================
   * Total *    0.00000      1.99989     7.98800    0.01212    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99989 ( 99.9943% of   2)
   Valence                    7.98800 ( 99.8499% of   8)
   Natural Minimal Basis      9.98788 ( 99.8788% of  10)
   Natural Rydberg Basis      0.01212 (  0.1212% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.72)2p( 4.35)
      H    2            1S( 0.64)
      H    3            1S( 0.64)
      H    4            1S( 0.64)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.98851   0.01149      1   3   0   1     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99989 ( 99.994% of   2)
   Valence Lewis             7.98862 ( 99.858% of   8)
  ==================       ============================
   Total Lewis               9.98851 ( 99.885% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00732 (  0.073% of  10)
   Rydberg non-Lewis         0.00417 (  0.042% of  10)
  ==================       ============================
   Total non-Lewis           0.01149 (  0.115% of  10)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99734) BD ( 1) N   1 - H   2  
                ( 68.08%)   0.8251* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000  0.4074 -0.0128  0.0000  0.0000
                                            0.0000  0.8160  0.0079 -0.4088  0.0085
                                            0.0000  0.0000 -0.0247 -0.0139  0.0004
                ( 31.92%)   0.5650* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9995  0.0008  0.0000 -0.0300  0.0044
     2. (1.99734) BD ( 1) N   1 - H   3  
                ( 68.08%)   0.8251* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000 -0.4074  0.0128  0.0000  0.7066
                                            0.0068  0.4080  0.0039  0.4088 -0.0085
                                           -0.0121 -0.0214 -0.0123 -0.0070 -0.0004
                ( 31.92%)   0.5650* H   3 s( 99.91%)p 0.00(  0.09%)
                                           -0.9995 -0.0008 -0.0260 -0.0150 -0.0044
     3. (1.99734) BD ( 1) N   1 - H   4  
                ( 68.08%)   0.8251* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000  0.4074 -0.0128  0.0000  0.7066
                                            0.0068 -0.4080 -0.0039 -0.4088  0.0085
                                           -0.0121 -0.0214  0.0123  0.0070  0.0004
                ( 31.92%)   0.5650* H   4 s( 99.91%)p 0.00(  0.09%)
                                            0.9995  0.0008 -0.0260  0.0150  0.0044
     4. (1.99989) CR ( 1) N   1           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99660) LP ( 1) N   1           s( 50.21%)p 0.99( 49.74%)d 0.00(  0.05%)
                                            0.0001  0.7084  0.0160  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.7052 -0.0073
                                            0.0000  0.0000  0.0000  0.0000 -0.0229
     6. (0.00000) RY*( 1) N   1           s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) N   1           s(100.00%)
     8. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00001) RY*( 5) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 6) N   1           s(  0.00%)p 1.00(  0.03%)d99.99( 99.97%)
    12. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.09%)d99.99( 99.91%)
    13. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.09%)d99.99( 99.91%)
    14. (0.00000) RY*( 9) N   1           s(  0.00%)p 1.00(  0.03%)d99.99( 99.97%)
    15. (0.00000) RY*(10) N   1           s(  0.02%)p 1.11(  0.03%)d99.99( 99.95%)
    16. (0.00116) RY*( 1) H   2           s( 72.29%)p 0.38( 27.71%)
                                           -0.0067  0.8502  0.0000 -0.1264  0.5110
    17. (0.00012) RY*( 2) H   2           s( 27.04%)p 2.70( 72.96%)
                                            0.0137  0.5198  0.0000  0.3552 -0.7768
    18. (0.00010) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
    19. (0.00000) RY*( 4) H   2           s(  0.76%)p99.99( 99.24%)
    20. (0.00116) RY*( 1) H   3           s( 72.29%)p 0.38( 27.71%)
                                           -0.0067  0.8502  0.1095  0.0632  0.5110
    21. (0.00012) RY*( 2) H   3           s( 27.04%)p 2.70( 72.96%)
                                            0.0137  0.5198 -0.3076 -0.1776 -0.7768
    22. (0.00010) RY*( 3) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000 -0.5000  0.8660  0.0000
    23. (0.00000) RY*( 4) H   3           s(  0.76%)p99.99( 99.24%)
    24. (0.00116) RY*( 1) H   4           s( 72.29%)p 0.38( 27.71%)
                                           -0.0067  0.8502 -0.1095  0.0632  0.5110
    25. (0.00012) RY*( 2) H   4           s( 27.04%)p 2.70( 72.96%)
                                            0.0137  0.5198  0.3076 -0.1776 -0.7768
    26. (0.00010) RY*( 3) H   4           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.5000  0.8660  0.0000
    27. (0.00000) RY*( 4) H   4           s(  0.76%)p99.99( 99.24%)
    28. (0.00244) BD*( 1) N   1 - H   2  
                ( 31.92%)   0.5650* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000 -0.4074  0.0128  0.0000  0.0000
                                            0.0000 -0.8160 -0.0079  0.4088 -0.0085
                                            0.0000  0.0000  0.0247  0.0139 -0.0004
                ( 68.08%)  -0.8251* H   2 s( 99.91%)p 0.00(  0.09%)
                                           -0.9995 -0.0008  0.0000  0.0300 -0.0044
    29. (0.00244) BD*( 1) N   1 - H   3  
                ( 31.92%)   0.5650* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000  0.4074 -0.0128  0.0000 -0.7066
                                           -0.0068 -0.4080 -0.0039 -0.4088  0.0085
                                            0.0121  0.0214  0.0123  0.0070  0.0004
                ( 68.08%)  -0.8251* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9995  0.0008  0.0260  0.0150  0.0044
    30. (0.00244) BD*( 1) N   1 - H   4  
                ( 31.92%)   0.5650* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000 -0.4074  0.0128  0.0000 -0.7066
                                           -0.0068  0.4080  0.0039  0.4088 -0.0085
                                            0.0121  0.0214 -0.0123 -0.0070 -0.0004
                ( 68.08%)  -0.8251* H   4 s( 99.91%)p 0.00(  0.09%)
                                           -0.9995 -0.0008  0.0260 -0.0150 -0.0044


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) N   1 - H   2   109.5   90.0   115.9   90.0   6.4      --     --    --
     2. BD (   1) N   1 - H   3   109.5  210.0   115.9  210.0   6.4      --     --    --
     3. BD (   1) N   1 - H   4   109.5  330.0   115.9  330.0   6.4      --     --    --
     5. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) N   1 - H   2        / 29. BD*(   1) N   1 - H   3            0.54    0.61    0.016
   1. BD (   1) N   1 - H   2        / 30. BD*(   1) N   1 - H   4            0.54    0.61    0.016
   2. BD (   1) N   1 - H   3        / 28. BD*(   1) N   1 - H   2            0.54    0.61    0.016
   2. BD (   1) N   1 - H   3        / 30. BD*(   1) N   1 - H   4            0.54    0.61    0.016
   3. BD (   1) N   1 - H   4        / 28. BD*(   1) N   1 - H   2            0.54    0.61    0.016
   3. BD (   1) N   1 - H   4        / 29. BD*(   1) N   1 - H   3            0.54    0.61    0.016
   5. LP (   1) N   1                / 16. RY*(   1) H   2                    0.94    1.57    0.034
   5. LP (   1) N   1                / 20. RY*(   1) H   3                    0.94    1.57    0.034
   5. LP (   1) N   1                / 24. RY*(   1) H   4                    0.94    1.57    0.034


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H3N)
     1. BD (   1) N   1 - H   2          1.99734    -0.47857  29(g),30(g)
     2. BD (   1) N   1 - H   3          1.99734    -0.47857  28(g),30(g)
     3. BD (   1) N   1 - H   4          1.99734    -0.47857  28(g),29(g)
     4. CR (   1) N   1                  1.99989   -14.28365   
     5. LP (   1) N   1                  1.99660    -0.42670  16(v),20(v),24(v)
     6. RY*(   1) N   1                  0.00000     1.07556   
     7. RY*(   2) N   1                  0.00000     3.56395   
     8. RY*(   3) N   1                  0.00000     0.82173   
     9. RY*(   4) N   1                  0.00000     0.82173   
    10. RY*(   5) N   1                  0.00001     0.72216   
    11. RY*(   6) N   1                  0.00000     2.12000   
    12. RY*(   7) N   1                  0.00000     1.97235   
    13. RY*(   8) N   1                  0.00000     1.97213   
    14. RY*(   9) N   1                  0.00000     2.12022   
    15. RY*(  10) N   1                  0.00000     1.91840   
    16. RY*(   1) H   2                  0.00116     1.14438   
    17. RY*(   2) H   2                  0.00012     1.90515   
    18. RY*(   3) H   2                  0.00010     2.14200   
    19. RY*(   4) H   2                  0.00000     2.38496   
    20. RY*(   1) H   3                  0.00116     1.14438   
    21. RY*(   2) H   3                  0.00012     1.90515   
    22. RY*(   3) H   3                  0.00010     2.14200   
    23. RY*(   4) H   3                  0.00000     2.38496   
    24. RY*(   1) H   4                  0.00116     1.14438   
    25. RY*(   2) H   4                  0.00012     1.90515   
    26. RY*(   3) H   4                  0.00010     2.14200   
    27. RY*(   4) H   4                  0.00000     2.38496   
    28. BD*(   1) N   1 - H   2          0.00244     0.13089   
    29. BD*(   1) N   1 - H   3          0.00244     0.13089   
    30. BD*(   1) N   1 - H   4          0.00244     0.13089   
       -------------------------------
              Total Lewis    9.98851  ( 99.8851%)
        Valence non-Lewis    0.00732  (  0.0732%)
        Rydberg non-Lewis    0.00417  (  0.0417%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.055465703
      2        1           0.000000000    0.101463252   -0.018488568
      3        1           0.087869754   -0.050731626   -0.018488568
      4        1          -0.087869754   -0.050731626   -0.018488568
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.101463252 RMS     0.053995602

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.101823328 RMS     0.068634211
 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           0.18600
           R2           0.00000   0.18600
           R3           0.00000   0.00000   0.18600
           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   0.00230
 ITU=  0
     Eigenvalues ---    0.05082   0.16000   0.16000   0.18600   0.18600
     Eigenvalues ---    0.18600
 RFO step:  Lambda=-1.13802208D-01 EMin= 5.08230639D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.494
 Iteration  1 RMS(Cart)=  0.12662007 RMS(Int)=  0.00366032
 Iteration  2 RMS(Cart)=  0.00245099 RMS(Int)=  0.00187686
 Iteration  3 RMS(Cart)=  0.00001923 RMS(Int)=  0.00187678
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00187678
 ClnCor:  largest displacement from symmetrization is 1.33D-02 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.45664  -0.10182   0.00000  -0.16780  -0.16418   2.29247
    R2        2.45664  -0.10182   0.00000  -0.16780  -0.16418   2.29247
    R3        2.45664  -0.10182   0.00000  -0.16780  -0.16418   2.29247
    A1        1.91063  -0.00310   0.00000  -0.02536  -0.04202   1.86861
    A2        1.91063  -0.02168   0.00000  -0.04901  -0.04202   1.86861
    A3        1.91063  -0.02168   0.00000  -0.04901  -0.04202   1.86861
    D1       -2.09440   0.03035   0.00000   0.09107   0.09534  -1.99906
         Item               Value     Threshold  Converged?
 Maximum Force            0.101823     0.000450     NO 
 RMS     Force            0.068634     0.000300     NO 
 Maximum Displacement     0.187375     0.001800     NO 
 RMS     Displacement     0.123109     0.001200     NO 
 Predicted change in Energy=-4.704240D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.143007
      2          1           0        0.000000   -1.126497    0.307177
      3          1           0       -0.975575    0.563249    0.307177
      4          1           0        0.975575    0.563249    0.307177
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.213120   0.000000
     3  H    1.213120   1.951150   0.000000
     4  H    1.213120   1.951150   1.951150   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    0.135055
      2          1           0        0.000000    1.126497   -0.315129
      3          1           0       -0.975575   -0.563249   -0.315129
      4          1           0        0.975575   -0.563249   -0.315129
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    208.6331517    208.6331517    131.7196784
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.9740826434 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  4.19D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       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)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.4957052463     A.U. after   10 cycles
            NFock= 10  Conv=0.49D-09     -V/T= 2.0199
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.067026669
      2        1           0.000000000    0.087652485   -0.022342223
      3        1           0.075909279   -0.043826243   -0.022342223
      4        1          -0.075909279   -0.043826242   -0.022342223
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.087652485 RMS     0.049192626

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.089684729 RMS     0.059769151
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01
 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.14691
           R2          -0.03909   0.14691
           R3          -0.03909  -0.03909   0.14691
           A1          -0.01310  -0.01310  -0.01310   0.15716
           A2          -0.00367  -0.00367  -0.00367  -0.00293   0.16153
           A3          -0.00367  -0.00367  -0.00367  -0.00293   0.00153
           D1          -0.01796  -0.01796  -0.01796   0.00027  -0.00860
                          A3        D1
           A3           0.16153
           D1          -0.00860   0.01960
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.587 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.16958178 RMS(Int)=  0.09033107
 Iteration  2 RMS(Cart)=  0.07887253 RMS(Int)=  0.00880174
 Iteration  3 RMS(Cart)=  0.00071856 RMS(Int)=  0.00876812
 Iteration  4 RMS(Cart)=  0.00001485 RMS(Int)=  0.00876811
 Iteration  5 RMS(Cart)=  0.00000030 RMS(Int)=  0.00876811
 ClnCor:  largest displacement from symmetrization is 6.96D-03 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.29247  -0.08968  -0.32836   0.00000  -0.33010   1.96236
    R2        2.29247  -0.08968  -0.32836   0.00000  -0.33010   1.96236
    R3        2.29247  -0.08968  -0.32836   0.00000  -0.33010   1.96236
    A1        1.86861  -0.00322  -0.08404   0.00000  -0.09325   1.77536
    A2        1.86861  -0.01594  -0.08404   0.00000  -0.09325   1.77536
    A3        1.86861  -0.01594  -0.08404   0.00000  -0.09325   1.77536
    D1       -1.99906   0.01892   0.19067   0.00000   0.17049  -1.82857
         Item               Value     Threshold  Converged?
 Maximum Force            0.089685     0.000450     NO 
 RMS     Force            0.059769     0.000300     NO 
 Maximum Displacement     0.371286     0.001800     NO 
 RMS     Displacement     0.243173     0.001200     NO 
 Predicted change in Energy=-8.032934D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.151600
      2          1           0        0.000000   -0.930021    0.310366
      3          1           0       -0.805422    0.465010    0.310366
      4          1           0        0.805422    0.465010    0.310366
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.038437   0.000000
     3  H    1.038437   1.610844   0.000000
     4  H    1.038437   1.610844   1.610844   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    0.138590
      2          1           0        0.000000    0.930021   -0.323376
      3          1           0       -0.805422   -0.465010   -0.323376
      4          1           0        0.805422   -0.465010   -0.323376
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    274.9270464    274.9270464    193.2525958
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.6869185007 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  2.85D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       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)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.5564054157     A.U. after   10 cycles
            NFock= 10  Conv=0.18D-08     -V/T= 2.0102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.026353648
      2        1           0.000000000    0.008693379   -0.008784549
      3        1           0.007528687   -0.004346690   -0.008784549
      4        1          -0.007528687   -0.004346690   -0.008784549
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026353648 RMS     0.009801123

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011693717 RMS     0.008347431
 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
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.19897
           R2           0.01297   0.19897
           R3           0.01297   0.01297   0.19897
           A1          -0.00954  -0.00954  -0.00954   0.15740
           A2           0.00543   0.00543   0.00543  -0.00220   0.16131
           A3           0.00543   0.00543   0.00543  -0.00220   0.00131
           D1          -0.02126  -0.02126  -0.02126  -0.00023  -0.00472
                          A3        D1
           A3           0.16131
           D1          -0.00472   0.00882
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.07368   0.15904   0.16000   0.18600   0.18600
     Eigenvalues ---    0.23260
 RFO step:  Lambda=-2.09828983D-03 EMin= 7.36808170D-02
 Quartic linear search produced a step of  0.06723.
 Iteration  1 RMS(Cart)=  0.03212763 RMS(Int)=  0.00280174
 Iteration  2 RMS(Cart)=  0.00191014 RMS(Int)=  0.00196543
 Iteration  3 RMS(Cart)=  0.00000151 RMS(Int)=  0.00196542
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00196542
 ClnCor:  largest displacement from symmetrization is 2.81D-03 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.96236  -0.01169  -0.02219  -0.02303  -0.04451   1.91785
    R2        1.96236  -0.01169  -0.02219  -0.02303  -0.04451   1.91785
    R3        1.96236  -0.01169  -0.02219  -0.02303  -0.04451   1.91785
    A1        1.77536   0.00164  -0.00627   0.06634   0.05339   1.82875
    A2        1.77536   0.00521  -0.00627   0.05882   0.05339   1.82875
    A3        1.77536   0.00521  -0.00627   0.05882   0.05339   1.82875
    D1       -1.82857  -0.00454   0.01146  -0.10175  -0.09178  -1.92034
         Item               Value     Threshold  Converged?
 Maximum Force            0.011694     0.000450     NO 
 RMS     Force            0.008347     0.000300     NO 
 Maximum Displacement     0.073349     0.001800     NO 
 RMS     Displacement     0.032168     0.001200     NO 
 Predicted change in Energy=-1.463139D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.112786
      2          1           0        0.000000   -0.928347    0.297285
      3          1           0       -0.803972    0.464173    0.297285
      4          1           0        0.803972    0.464173    0.297285
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.014882   0.000000
     3  H    1.014882   1.607943   0.000000
     4  H    1.014882   1.607943   1.607943   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    0.123021
      2          1           0        0.000000    0.928347   -0.287049
      3          1           0       -0.803972   -0.464173   -0.287049
      4          1           0        0.803972   -0.464173   -0.287049
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.6550390    293.6550390    193.9503363
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.9370738725 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  2.79D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       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)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.5576748954     A.U. after    9 cycles
            NFock=  9  Conv=0.19D-08     -V/T= 2.0087
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000   -0.000472378
      2        1           0.000000000   -0.003971422    0.000157459
      3        1          -0.003439352    0.001985711    0.000157459
      4        1           0.003439352    0.001985711    0.000157459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003971422 RMS     0.001991944

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003696416 RMS     0.002690399
 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= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01
 TightC=F SS=  1.41D+00  RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01
 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.25795
           R2           0.07195   0.25795
           R3           0.07195   0.07195   0.25795
           A1           0.01638   0.01638   0.01638   0.11925
           A2           0.01456   0.01456   0.01456  -0.03449   0.13612
           A3           0.01456   0.01456   0.01456  -0.03449  -0.02388
           D1          -0.00074  -0.00074  -0.00074  -0.00760  -0.01355
                          A3        D1
           A3           0.13612
           D1          -0.01355   0.01054
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04971   0.15175   0.16000   0.18600   0.18600
     Eigenvalues ---    0.40535
 RFO step:  Lambda=-2.01840865D-04 EMin= 4.97140086D-02
 Quartic linear search produced a step of -0.04078.
 Iteration  1 RMS(Cart)=  0.01411749 RMS(Int)=  0.00020482
 Iteration  2 RMS(Cart)=  0.00013493 RMS(Int)=  0.00012881
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00012881
 ClnCor:  largest displacement from symmetrization is 2.71D-04 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91785   0.00370   0.00182   0.00537   0.00711   1.92496
    R2        1.91785   0.00370   0.00182   0.00537   0.00711   1.92496
    R3        1.91785   0.00370   0.00182   0.00537   0.00711   1.92496
    A1        1.82875   0.00044  -0.00218   0.01902   0.01691   1.84567
    A2        1.82875   0.00176  -0.00218   0.01938   0.01691   1.84567
    A3        1.82875   0.00176  -0.00218   0.01938   0.01691   1.84567
    D1       -1.92034  -0.00182   0.00374  -0.03555  -0.03219  -1.95253
         Item               Value     Threshold  Converged?
 Maximum Force            0.003696     0.000450     NO 
 RMS     Force            0.002690     0.000300     NO 
 Maximum Displacement     0.017914     0.001800     NO 
 RMS     Displacement     0.014021     0.001200     NO 
 Predicted change in Energy=-1.030999D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103458
      2          1           0        0.000000   -0.937826    0.294188
      3          1           0       -0.812181    0.468913    0.294188
      4          1           0        0.812181    0.468913    0.294188
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.018646   0.000000
     3  H    1.018646   1.624362   0.000000
     4  H    1.018646   1.624362   1.624362   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    0.119294
      2          1           0        0.000000    0.937826   -0.278352
      3          1           0       -0.812181   -0.468913   -0.278352
      4          1           0        0.812181   -0.468913   -0.278352
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.3502218    293.3502218    190.0492710
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.8866318879 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  2.84D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.5577676227     A.U. after    7 cycles
            NFock=  7  Conv=0.61D-08     -V/T= 2.0092
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000523085
      2        1           0.000000000    0.000547118   -0.000174362
      3        1           0.000473818   -0.000273559   -0.000174362
      4        1          -0.000473818   -0.000273559   -0.000174362
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000547118 RMS     0.000324402

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000571775 RMS     0.000376737
 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 -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4    5
 DE= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01
 Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.27302
           R2           0.08702   0.27302
           R3           0.08702   0.08702   0.27302
           A1           0.00470   0.00470   0.00470   0.10878
           A2           0.01467   0.01467   0.01467  -0.04737   0.12889
           A3           0.01467   0.01467   0.01467  -0.04737  -0.03111
           D1          -0.01592  -0.01592  -0.01592  -0.00377  -0.02037
                          A3        D1
           A3           0.12889
           D1          -0.02037   0.02459
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04679   0.15390   0.16000   0.18600   0.18600
     Eigenvalues ---    0.45288
 RFO step:  Lambda=-8.71300995D-07 EMin= 4.67883871D-02
 Quartic linear search produced a step of -0.07787.
 Iteration  1 RMS(Cart)=  0.00082516 RMS(Int)=  0.00001551
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001551
 ClnCor:  largest displacement from symmetrization is 6.42D-06 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92496  -0.00057  -0.00055  -0.00071  -0.00126   1.92370
    R2        1.92496  -0.00057  -0.00055  -0.00071  -0.00126   1.92370
    R3        1.92496  -0.00057  -0.00055  -0.00071  -0.00126   1.92370
    A1        1.84567  -0.00001  -0.00132   0.00116  -0.00013   1.84553
    A2        1.84567  -0.00006  -0.00132   0.00117  -0.00013   1.84553
    A3        1.84567  -0.00006  -0.00132   0.00117  -0.00013   1.84553
    D1       -1.95253   0.00007   0.00251  -0.00228   0.00026  -1.95227
         Item               Value     Threshold  Converged?
 Maximum Force            0.000572     0.000450     NO 
 RMS     Force            0.000377     0.000300     NO 
 Maximum Displacement     0.001250     0.001800     YES
 RMS     Displacement     0.000824     0.001200     YES
 Predicted change in Energy=-1.096912D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103346
      2          1           0        0.000000   -0.937164    0.294150
      3          1           0       -0.811608    0.468582    0.294150
      4          1           0        0.811608    0.468582    0.294150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.017979   0.000000
     3  H    1.017979   1.623216   0.000000
     4  H    1.017979   1.623216   1.623216   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    0.119249
      2          1           0        0.000000    0.937164   -0.278248
      3          1           0       -0.811608   -0.468582   -0.278248
      4          1           0        0.811608   -0.468582   -0.278248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.7202192    293.7202192    190.3177498
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.8944738742 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  2.83D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.5577687299     A.U. after    6 cycles
            NFock=  6  Conv=0.91D-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           0.000000000    0.000000000    0.000014101
      2        1           0.000000000    0.000002423   -0.000004700
      3        1           0.000002099   -0.000001212   -0.000004700
      4        1          -0.000002099   -0.000001212   -0.000004700
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014101 RMS     0.000004854

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000004359 RMS     0.000003803
 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 -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03
 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.27181
           R2           0.08581   0.27181
           R3           0.08581   0.08581   0.27181
           A1           0.00319   0.00319   0.00319   0.10926
           A2           0.01440   0.01440   0.01440  -0.04635   0.12939
           A3           0.01440   0.01440   0.01440  -0.04635  -0.03061
           D1          -0.01615  -0.01615  -0.01615  -0.00443  -0.01963
                          A3        D1
           A3           0.12939
           D1          -0.01963   0.02267
 ITU=  1  1  1  0  1  0
     Eigenvalues ---    0.04655   0.15351   0.16000   0.18600   0.18600
     Eigenvalues ---    0.44919
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00597   -0.00597
 Iteration  1 RMS(Cart)=  0.00003335 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.01D-07 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92370   0.00000  -0.00001  -0.00001  -0.00002   1.92368
    R2        1.92370   0.00000  -0.00001  -0.00001  -0.00002   1.92368
    R3        1.92370   0.00000  -0.00001  -0.00001  -0.00002   1.92368
    A1        1.84553   0.00000   0.00000   0.00006   0.00005   1.84559
    A2        1.84553   0.00000   0.00000   0.00005   0.00005   1.84559
    A3        1.84553   0.00000   0.00000   0.00005   0.00005   1.84559
    D1       -1.95227   0.00000   0.00000  -0.00011  -0.00011  -1.95238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000070     0.001800     YES
 RMS     Displacement     0.000033     0.001200     YES
 Predicted change in Energy=-5.785198D-10
 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)              105.7412         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              105.7412         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              105.7412         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -111.8571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103346
      2          1           0        0.000000   -0.937164    0.294150
      3          1           0       -0.811608    0.468582    0.294150
      4          1           0        0.811608    0.468582    0.294150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.017979   0.000000
     3  H    1.017979   1.623216   0.000000
     4  H    1.017979   1.623216   1.623216   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    0.119249
      2          1           0        0.000000    0.937164   -0.278248
      3          1           0       -0.811608   -0.468582   -0.278248
      4          1           0        0.811608   -0.468582   -0.278248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.7202192    293.7202192    190.3177498

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

            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 --  -14.30569  -0.84467  -0.45029  -0.45029  -0.25319
 Alpha virt. eigenvalues --    0.07985   0.16922   0.16922   0.67850   0.67850
 Alpha virt. eigenvalues --    0.71437   0.87555   0.87555   0.88555   1.13375
 Alpha virt. eigenvalues --    1.41877   1.41877   1.83045   2.09379   2.24225
 Alpha virt. eigenvalues --    2.24225   2.34634   2.34634   2.79264   2.95065
 Alpha virt. eigenvalues --    2.95065   3.19849   3.42897   3.42897   3.90459
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.703119   0.337966   0.337966   0.337966
     2  H    0.337966   0.487769  -0.032370  -0.032370
     3  H    0.337966  -0.032370   0.487769  -0.032370
     4  H    0.337966  -0.032370  -0.032370   0.487769
 Mulliken charges:
               1
     1  N   -0.717016
     2  H    0.239005
     3  H    0.239005
     4  H    0.239005
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 Electronic spatial extent (au):  <R**2>=             26.2375
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.8466  Tot=              1.8466
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.1593   YY=             -6.1593   ZZ=             -8.7224
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.8544   YY=              0.8544   ZZ=             -1.7087
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.7688  ZZZ=             -1.6142  XYY=              0.0000
  XXY=             -0.7688  XXZ=             -0.8495  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.8495  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -9.7164 YYYY=             -9.7164 ZZZZ=             -9.7134 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.3116 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.2388 XXZZ=             -3.2736 YYZZ=             -3.2736
 XXYZ=              0.3116 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.189447387420D+01 E-N=-1.556684623452D+02  KE= 5.604584445770D+01
 Symmetry A'   KE= 5.342561859912D+01
 Symmetry A"   KE= 2.620225858576D+00
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: NH3 opt                                                         

 Storage needed:      2904 in NPA,      3721 in NBO ( 805306256 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99982     -14.16808
     2    N    1  S      Val( 2S)     1.53306      -0.57738
     3    N    1  S      Ryd( 3S)     0.00043       1.20840
     4    N    1  S      Ryd( 4S)     0.00000       3.73002
     5    N    1  px     Val( 2p)     1.37252      -0.16298
     6    N    1  px     Ryd( 3p)     0.00158       0.77568
     7    N    1  py     Val( 2p)     1.37252      -0.16298
     8    N    1  py     Ryd( 3p)     0.00158       0.77568
     9    N    1  pz     Val( 2p)     1.83293      -0.21388
    10    N    1  pz     Ryd( 3p)     0.00520       0.73498
    11    N    1  dxy    Ryd( 3d)     0.00016       2.41112
    12    N    1  dxz    Ryd( 3d)     0.00163       2.29439
    13    N    1  dyz    Ryd( 3d)     0.00163       2.29439
    14    N    1  dx2y2  Ryd( 3d)     0.00016       2.41112
    15    N    1  dz2    Ryd( 3d)     0.00194       2.07964

    16    H    2  S      Val( 1S)     0.62250       0.13595
    17    H    2  S      Ryd( 2S)     0.00093       0.57864
    18    H    2  px     Ryd( 2p)     0.00034       2.31978
    19    H    2  py     Ryd( 2p)     0.00053       2.93330
    20    H    2  pz     Ryd( 2p)     0.00066       2.40560

    21    H    3  S      Val( 1S)     0.62250       0.13595
    22    H    3  S      Ryd( 2S)     0.00093       0.57864
    23    H    3  px     Ryd( 2p)     0.00048       2.77992
    24    H    3  py     Ryd( 2p)     0.00039       2.47316
    25    H    3  pz     Ryd( 2p)     0.00066       2.40560

    26    H    4  S      Val( 1S)     0.62250       0.13595
    27    H    4  S      Ryd( 2S)     0.00093       0.57864
    28    H    4  px     Ryd( 2p)     0.00048       2.77992
    29    H    4  py     Ryd( 2p)     0.00039       2.47316
    30    H    4  pz     Ryd( 2p)     0.00066       2.40560


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1   -1.12513      1.99982     6.11102    0.01429     8.12513
      H    2    0.37504      0.00000     0.62250    0.00246     0.62496
      H    3    0.37504      0.00000     0.62250    0.00246     0.62496
      H    4    0.37504      0.00000     0.62250    0.00246     0.62496
 =======================================================================
   * Total *    0.00000      1.99982     7.97852    0.02166    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99982 ( 99.9908% of   2)
   Valence                    7.97852 ( 99.7315% of   8)
   Natural Minimal Basis      9.97834 ( 99.7834% of  10)
   Natural Rydberg Basis      0.02166 (  0.2166% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01)
      H    2            1S( 0.62)
      H    3            1S( 0.62)
      H    4            1S( 0.62)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.99428   0.00572      1   3   0   1     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99982 ( 99.991% of   2)
   Valence Lewis             7.99447 ( 99.931% of   8)
  ==================       ============================
   Total Lewis               9.99428 ( 99.943% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  10)
   Rydberg non-Lewis         0.00572 (  0.057% of  10)
  ==================       ============================
   Total non-Lewis           0.00572 (  0.057% of  10)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99909) BD ( 1) N   1 - H   2  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.0000
                                            0.0000  0.8155  0.0277 -0.2910  0.0052
                                            0.0000  0.0000 -0.0281 -0.0087  0.0014
                ( 31.17%)   0.5583* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0000 -0.0289  0.0072
     2. (1.99909) BD ( 1) N   1 - H   3  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000 -0.7062
                                           -0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                            0.0076  0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0250  0.0145  0.0072
     3. (1.99909) BD ( 1) N   1 - H   4  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.7062
                                            0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                           -0.0076 -0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   4 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000 -0.0250  0.0145  0.0072
     4. (1.99982) CR ( 1) N   1           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99721) LP ( 1) N   1           s( 25.39%)p 2.94( 74.52%)d 0.00(  0.10%)
                                            0.0001  0.5037 -0.0120  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.8618 -0.0505
                                            0.0000  0.0000  0.0000  0.0000 -0.0310
     6. (0.00000) RY*( 1) N   1           s( 99.98%)p 0.00(  0.02%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) N   1           s(100.00%)
     8. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00000) RY*( 5) N   1           s(  0.03%)p99.99( 99.97%)d 0.01(  0.00%)
    11. (0.00000) RY*( 6) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    12. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    13. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    14. (0.00000) RY*( 9) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    15. (0.00000) RY*(10) N   1           s(  0.02%)p 4.22(  0.08%)d99.99( 99.90%)
    16. (0.00112) RY*( 1) H   2           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0000  0.0017 -0.5217
    17. (0.00045) RY*( 2) H   2           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.0000  0.1501  0.8436
    18. (0.00034) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
    19. (0.00000) RY*( 4) H   2           s(  0.72%)p99.99( 99.28%)
    20. (0.00112) RY*( 1) H   3           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531 -0.0015 -0.0009 -0.5217
    21. (0.00045) RY*( 2) H   3           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156 -0.1300 -0.0751  0.8436
    22. (0.00034) RY*( 3) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000 -0.5000  0.8660  0.0000
    23. (0.00000) RY*( 4) H   3           s(  0.72%)p99.99( 99.28%)
    24. (0.00112) RY*( 1) H   4           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0015 -0.0009 -0.5217
    25. (0.00045) RY*( 2) H   4           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.1300 -0.0751  0.8436
    26. (0.00034) RY*( 3) H   4           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.5000  0.8660  0.0000
    27. (0.00000) RY*( 4) H   4           s(  0.72%)p99.99( 99.28%)
    28. (0.00000) BD*( 1) N   1 - H   2  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   2 s( 99.91%)p 0.00(  0.09%)
    29. (0.00000) BD*( 1) N   1 - H   3  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   3 s( 99.91%)p 0.00(  0.09%)
    30. (0.00000) BD*( 1) N   1 - H   4  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   4 s( 99.91%)p 0.00(  0.09%)


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) N   1 - H   2   113.0   90.0   108.7   90.0   4.3      --     --    --
     2. BD (   1) N   1 - H   3   113.0  210.0   108.7  210.0   4.3      --     --    --
     3. BD (   1) N   1 - H   4   113.0  330.0   108.7  330.0   4.3      --     --    --
     5. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   5. LP (   1) N   1                / 16. RY*(   1) H   2                    1.01    1.43    0.034
   5. LP (   1) N   1                / 17. RY*(   2) H   2                    0.67    2.17    0.034
   5. LP (   1) N   1                / 20. RY*(   1) H   3                    1.01    1.43    0.034
   5. LP (   1) N   1                / 21. RY*(   2) H   3                    0.67    2.17    0.034
   5. LP (   1) N   1                / 24. RY*(   1) H   4                    1.01    1.43    0.034
   5. LP (   1) N   1                / 25. RY*(   2) H   4                    0.67    2.17    0.034


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H3N)
     1. BD (   1) N   1 - H   2          1.99909    -0.60416   
     2. BD (   1) N   1 - H   3          1.99909    -0.60416   
     3. BD (   1) N   1 - H   4          1.99909    -0.60416   
     4. CR (   1) N   1                  1.99982   -14.16768   
     5. LP (   1) N   1                  1.99721    -0.31759  16(v),20(v),24(v),17(v)
                                                    21(v),25(v)
     6. RY*(   1) N   1                  0.00000     1.20804   
     7. RY*(   2) N   1                  0.00000     3.73002   
     8. RY*(   3) N   1                  0.00000     0.77341   
     9. RY*(   4) N   1                  0.00000     0.77341   
    10. RY*(   5) N   1                  0.00000     0.73750   
    11. RY*(   6) N   1                  0.00000     2.40909   
    12. RY*(   7) N   1                  0.00000     2.29072   
    13. RY*(   8) N   1                  0.00000     2.29050   
    14. RY*(   9) N   1                  0.00000     2.40932   
    15. RY*(  10) N   1                  0.00000     2.08106   
    16. RY*(   1) H   2                  0.00112     1.11309   
    17. RY*(   2) H   2                  0.00045     1.84866   
    18. RY*(   3) H   2                  0.00034     2.31978   
    19. RY*(   4) H   2                  0.00000     2.94716   
    20. RY*(   1) H   3                  0.00112     1.11309   
    21. RY*(   2) H   3                  0.00045     1.84866   
    22. RY*(   3) H   3                  0.00034     2.31978   
    23. RY*(   4) H   3                  0.00000     2.94716   
    24. RY*(   1) H   4                  0.00112     1.11309   
    25. RY*(   2) H   4                  0.00045     1.84866   
    26. RY*(   3) H   4                  0.00034     2.31978   
    27. RY*(   4) H   4                  0.00000     2.94716   
    28. BD*(   1) N   1 - H   2          0.00000     0.48617   
    29. BD*(   1) N   1 - H   3          0.00000     0.48617   
    30. BD*(   1) N   1 - H   4          0.00000     0.48617   
       -------------------------------
              Total Lewis    9.99428  ( 99.9428%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00572  (  0.0572%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-044|FOpt|RB3LYP|6-31G(d,p)|H3N1|MYS1
 8|11-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity
  integral=grid=ultrafine||NH3 opt||0,1|N,0.,0.,-0.1033463757|H,-0.0000
 000006,-0.9371643335,0.294150323|H,-0.81160812,0.4685821673,0.29415032
 3|H,0.8116081207,0.4685821662,0.294150323||Version=EM64W-G09RevD.01|St
 ate=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|Dipole=0.,0.,0
 .7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,0.,0.|PG=C03V [C
 3(N1),3SGV(H1)]||@


 MY GROUP MEETINGS AREN'T VERY STRUCTURED.
     -- PROF. M. S. GORDON, OCT. 5, 1984
 Job cpu time:       0 days  0 hours  1 minutes 14.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Mon Feb 11 09:53:25 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 -------
 NH3 opt
 -------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.,0.,-0.1033463757
 H,0,-0.0000000006,-0.9371643335,0.294150323
 H,0,-0.81160812,0.4685821673,0.294150323
 H,0,0.8116081207,0.4685821662,0.294150323
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.018          calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.018          calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.018          calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              105.7412         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              105.7412         calculate D2E/DX2 analytically  !
 ! A3    A(3,1,4)              105.7412         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,4,3)           -111.8571         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103346
      2          1           0        0.000000   -0.937164    0.294150
      3          1           0       -0.811608    0.468582    0.294150
      4          1           0        0.811608    0.468582    0.294150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.017979   0.000000
     3  H    1.017979   1.623216   0.000000
     4  H    1.017979   1.623216   1.623216   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    0.119249
      2          1           0        0.000000    0.937164   -0.278248
      3          1           0       -0.811608   -0.468582   -0.278248
      4          1           0        0.811608   -0.468582   -0.278248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.7202192    293.7202192    190.3177498
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.8944738742 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+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=    30 RedAO= T EigKep=  2.83D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\Comp LAb 1st year\MYS_nh_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=993845.
 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) =  -56.5577687299     A.U. after    1 cycles
            NFock=  1  Conv=0.49D-09     -V/T= 2.0091
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    30
 NBasis=    30 NAE=     5 NBE=     5 NFC=     0 NFV=     0
 NROrb=     30 NOA=     5 NOB=     5 NVA=    25 NVB=    25
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     5 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=1111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=970448.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01.
      9 vectors produced by pass  2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02.
      9 vectors produced by pass  3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04.
      9 vectors produced by pass  4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05.
      4 vectors produced by pass  5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    49 with     9 vectors.
 Isotropic polarizability for W=    0.000000        8.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (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 --  -14.30569  -0.84467  -0.45029  -0.45029  -0.25319
 Alpha virt. eigenvalues --    0.07985   0.16922   0.16922   0.67850   0.67850
 Alpha virt. eigenvalues --    0.71437   0.87555   0.87555   0.88555   1.13375
 Alpha virt. eigenvalues --    1.41877   1.41877   1.83045   2.09379   2.24225
 Alpha virt. eigenvalues --    2.24225   2.34634   2.34634   2.79264   2.95065
 Alpha virt. eigenvalues --    2.95065   3.19849   3.42897   3.42897   3.90459
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.703119   0.337966   0.337966   0.337966
     2  H    0.337966   0.487768  -0.032370  -0.032370
     3  H    0.337966  -0.032370   0.487768  -0.032370
     4  H    0.337966  -0.032370  -0.032370   0.487768
 Mulliken charges:
               1
     1  N   -0.717016
     2  H    0.239005
     3  H    0.239005
     4  H    0.239005
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 APT charges:
               1
     1  N   -0.391024
     2  H    0.130341
     3  H    0.130341
     4  H    0.130341
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 Electronic spatial extent (au):  <R**2>=             26.2375
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.8466  Tot=              1.8466
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.1593   YY=             -6.1593   ZZ=             -8.7224
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.8544   YY=              0.8544   ZZ=             -1.7087
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.7688  ZZZ=             -1.6142  XYY=              0.0000
  XXY=             -0.7688  XXZ=             -0.8495  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.8495  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -9.7164 YYYY=             -9.7164 ZZZZ=             -9.7134 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.3116 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.2388 XXZZ=             -3.2736 YYZZ=             -3.2736
 XXYZ=              0.3116 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.189447387420D+01 E-N=-1.556684623718D+02  KE= 5.604584446777D+01
 Symmetry A'   KE= 5.342561861130D+01
 Symmetry A"   KE= 2.620225856469D+00
  Exact polarizability:   9.826   0.000   9.826   0.000   0.000   6.068
 Approx polarizability:  11.923   0.000  11.923   0.000   0.000   7.117
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: NH3 opt                                                         

 Storage needed:      2904 in NPA,      3721 in NBO ( 805306256 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99982     -14.16808
     2    N    1  S      Val( 2S)     1.53306      -0.57738
     3    N    1  S      Ryd( 3S)     0.00043       1.20840
     4    N    1  S      Ryd( 4S)     0.00000       3.73002
     5    N    1  px     Val( 2p)     1.37252      -0.16298
     6    N    1  px     Ryd( 3p)     0.00158       0.77568
     7    N    1  py     Val( 2p)     1.37252      -0.16298
     8    N    1  py     Ryd( 3p)     0.00158       0.77568
     9    N    1  pz     Val( 2p)     1.83293      -0.21388
    10    N    1  pz     Ryd( 3p)     0.00520       0.73498
    11    N    1  dxy    Ryd( 3d)     0.00016       2.41112
    12    N    1  dxz    Ryd( 3d)     0.00163       2.29439
    13    N    1  dyz    Ryd( 3d)     0.00163       2.29439
    14    N    1  dx2y2  Ryd( 3d)     0.00016       2.41112
    15    N    1  dz2    Ryd( 3d)     0.00194       2.07964

    16    H    2  S      Val( 1S)     0.62250       0.13595
    17    H    2  S      Ryd( 2S)     0.00093       0.57864
    18    H    2  px     Ryd( 2p)     0.00034       2.31978
    19    H    2  py     Ryd( 2p)     0.00053       2.93330
    20    H    2  pz     Ryd( 2p)     0.00066       2.40560

    21    H    3  S      Val( 1S)     0.62250       0.13595
    22    H    3  S      Ryd( 2S)     0.00093       0.57864
    23    H    3  px     Ryd( 2p)     0.00048       2.77992
    24    H    3  py     Ryd( 2p)     0.00039       2.47316
    25    H    3  pz     Ryd( 2p)     0.00066       2.40560

    26    H    4  S      Val( 1S)     0.62250       0.13595
    27    H    4  S      Ryd( 2S)     0.00093       0.57864
    28    H    4  px     Ryd( 2p)     0.00048       2.77992
    29    H    4  py     Ryd( 2p)     0.00039       2.47316
    30    H    4  pz     Ryd( 2p)     0.00066       2.40560


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1   -1.12513      1.99982     6.11102    0.01429     8.12513
      H    2    0.37504      0.00000     0.62250    0.00246     0.62496
      H    3    0.37504      0.00000     0.62250    0.00246     0.62496
      H    4    0.37504      0.00000     0.62250    0.00246     0.62496
 =======================================================================
   * Total *    0.00000      1.99982     7.97852    0.02166    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99982 ( 99.9908% of   2)
   Valence                    7.97852 ( 99.7315% of   8)
   Natural Minimal Basis      9.97834 ( 99.7834% of  10)
   Natural Rydberg Basis      0.02166 (  0.2166% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01)
      H    2            1S( 0.62)
      H    3            1S( 0.62)
      H    4            1S( 0.62)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.99428   0.00572      1   3   0   1     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99982 ( 99.991% of   2)
   Valence Lewis             7.99447 ( 99.931% of   8)
  ==================       ============================
   Total Lewis               9.99428 ( 99.943% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  10)
   Rydberg non-Lewis         0.00572 (  0.057% of  10)
  ==================       ============================
   Total non-Lewis           0.00572 (  0.057% of  10)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99909) BD ( 1) N   1 - H   2  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.0000
                                            0.0000  0.8155  0.0277 -0.2910  0.0052
                                            0.0000  0.0000 -0.0281 -0.0087  0.0014
                ( 31.17%)   0.5583* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0000 -0.0289  0.0072
     2. (1.99909) BD ( 1) N   1 - H   3  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000 -0.7062
                                           -0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                            0.0076  0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0250  0.0145  0.0072
     3. (1.99909) BD ( 1) N   1 - H   4  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.7062
                                            0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                           -0.0076 -0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   4 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000 -0.0250  0.0145  0.0072
     4. (1.99982) CR ( 1) N   1           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99721) LP ( 1) N   1           s( 25.39%)p 2.94( 74.52%)d 0.00(  0.10%)
                                            0.0001  0.5037 -0.0120  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.8618 -0.0505
                                            0.0000  0.0000  0.0000  0.0000 -0.0310
     6. (0.00000) RY*( 1) N   1           s( 99.98%)p 0.00(  0.02%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) N   1           s(100.00%)
     8. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00000) RY*( 5) N   1           s(  0.03%)p99.99( 99.97%)d 0.01(  0.00%)
    11. (0.00000) RY*( 6) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    12. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    13. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    14. (0.00000) RY*( 9) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    15. (0.00000) RY*(10) N   1           s(  0.02%)p 4.22(  0.08%)d99.99( 99.90%)
    16. (0.00112) RY*( 1) H   2           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0000  0.0017 -0.5217
    17. (0.00045) RY*( 2) H   2           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.0000  0.1501  0.8436
    18. (0.00034) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
    19. (0.00000) RY*( 4) H   2           s(  0.72%)p99.99( 99.28%)
    20. (0.00112) RY*( 1) H   3           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531 -0.0015 -0.0009 -0.5217
    21. (0.00045) RY*( 2) H   3           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156 -0.1300 -0.0751  0.8436
    22. (0.00034) RY*( 3) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000 -0.5000  0.8660  0.0000
    23. (0.00000) RY*( 4) H   3           s(  0.72%)p99.99( 99.28%)
    24. (0.00112) RY*( 1) H   4           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0015 -0.0009 -0.5217
    25. (0.00045) RY*( 2) H   4           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.1300 -0.0751  0.8436
    26. (0.00034) RY*( 3) H   4           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.5000  0.8660  0.0000
    27. (0.00000) RY*( 4) H   4           s(  0.72%)p99.99( 99.28%)
    28. (0.00000) BD*( 1) N   1 - H   2  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   2 s( 99.91%)p 0.00(  0.09%)
    29. (0.00000) BD*( 1) N   1 - H   3  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   3 s( 99.91%)p 0.00(  0.09%)
    30. (0.00000) BD*( 1) N   1 - H   4  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   4 s( 99.91%)p 0.00(  0.09%)


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) N   1 - H   2   113.0   90.0   108.7   90.0   4.3      --     --    --
     2. BD (   1) N   1 - H   3   113.0  210.0   108.7  210.0   4.3      --     --    --
     3. BD (   1) N   1 - H   4   113.0  330.0   108.7  330.0   4.3      --     --    --
     5. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   5. LP (   1) N   1                / 16. RY*(   1) H   2                    1.01    1.43    0.034
   5. LP (   1) N   1                / 17. RY*(   2) H   2                    0.67    2.17    0.034
   5. LP (   1) N   1                / 20. RY*(   1) H   3                    1.01    1.43    0.034
   5. LP (   1) N   1                / 21. RY*(   2) H   3                    0.67    2.17    0.034
   5. LP (   1) N   1                / 24. RY*(   1) H   4                    1.01    1.43    0.034
   5. LP (   1) N   1                / 25. RY*(   2) H   4                    0.67    2.17    0.034


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H3N)
     1. BD (   1) N   1 - H   2          1.99909    -0.60416   
     2. BD (   1) N   1 - H   3          1.99909    -0.60416   
     3. BD (   1) N   1 - H   4          1.99909    -0.60416   
     4. CR (   1) N   1                  1.99982   -14.16768   
     5. LP (   1) N   1                  1.99721    -0.31759  16(v),20(v),24(v),17(v)
                                                    21(v),25(v)
     6. RY*(   1) N   1                  0.00000     1.20804   
     7. RY*(   2) N   1                  0.00000     3.73002   
     8. RY*(   3) N   1                  0.00000     0.77341   
     9. RY*(   4) N   1                  0.00000     0.77341   
    10. RY*(   5) N   1                  0.00000     0.73750   
    11. RY*(   6) N   1                  0.00000     2.40909   
    12. RY*(   7) N   1                  0.00000     2.29072   
    13. RY*(   8) N   1                  0.00000     2.29050   
    14. RY*(   9) N   1                  0.00000     2.40932   
    15. RY*(  10) N   1                  0.00000     2.08106   
    16. RY*(   1) H   2                  0.00112     1.11309   
    17. RY*(   2) H   2                  0.00045     1.84866   
    18. RY*(   3) H   2                  0.00034     2.31978   
    19. RY*(   4) H   2                  0.00000     2.94716   
    20. RY*(   1) H   3                  0.00112     1.11309   
    21. RY*(   2) H   3                  0.00045     1.84866   
    22. RY*(   3) H   3                  0.00034     2.31978   
    23. RY*(   4) H   3                  0.00000     2.94716   
    24. RY*(   1) H   4                  0.00112     1.11309   
    25. RY*(   2) H   4                  0.00045     1.84866   
    26. RY*(   3) H   4                  0.00034     2.31978   
    27. RY*(   4) H   4                  0.00000     2.94716   
    28. BD*(   1) N   1 - H   2          0.00000     0.48617   
    29. BD*(   1) N   1 - H   3          0.00000     0.48617   
    30. BD*(   1) N   1 - H   4          0.00000     0.48617   
       -------------------------------
              Total Lewis    9.99428  ( 99.9428%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00572  (  0.0572%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0473   -0.0021   -0.0013    1.9224    7.7017    7.7020
 Low frequencies --- 1089.5366 1693.9474 1693.9474
 Diagonal vibrational polarizability:
        0.1276755       0.1276760       3.2981628
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     A1                      E                      E
 Frequencies --   1089.5366              1693.9474              1693.9474
 Red. masses --      1.1800                 1.0644                 1.0644
 Frc consts  --      0.8253                 1.7996                 1.7996
 IR Inten    --    145.3814                13.5533                13.5533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.12    -0.07   0.00   0.00     0.00   0.07   0.00
     2   1     0.00  -0.21  -0.53     0.76   0.00   0.00     0.00   0.15   0.26
     3   1     0.18   0.11  -0.53     0.08  -0.39   0.22     0.39  -0.53  -0.13
     4   1    -0.18   0.11  -0.53     0.08   0.39  -0.22    -0.39  -0.53  -0.13
                      4                      5                      6
                     A1                      E                      E
 Frequencies --   3461.2932              3589.8170              3589.8170
 Red. masses --      1.0272                 1.0883                 1.0883
 Frc consts  --      7.2510                 8.2634                 8.2634
 IR Inten    --      1.0608                 0.2711                 0.2711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.04     0.08   0.00   0.00     0.00   0.08   0.00
     2   1     0.00   0.55  -0.18     0.02   0.00   0.00     0.00  -0.75   0.31
     3   1    -0.47  -0.27  -0.18    -0.56  -0.34  -0.27    -0.34  -0.17  -0.15
     4   1     0.47  -0.27  -0.18    -0.56   0.34   0.27     0.34  -0.17  -0.15

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  7 and mass  14.00307
 Atom     2 has atomic number  1 and mass   1.00783
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Molecular mass:    17.02655 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     6.14442   6.14442   9.48278
           X           -0.55470   0.83205   0.00000
           Y            0.83205   0.55470   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an oblate symmetric top.
 Rotational symmetry number  3.
 Rotational temperatures (Kelvin)     14.09633    14.09633     9.13380
 Rotational constants (GHZ):         293.72022   293.72022   190.31775
 Zero-point vibrational energy      90427.9 (Joules/Mol)
                                   21.61278 (Kcal/Mol)
 Vibrational temperatures:   1567.60  2437.21  2437.21  4980.02  5164.94
          (Kelvin)           5164.94
 
 Zero-point correction=                           0.034442 (Hartree/Particle)
 Thermal correction to Energy=                    0.037305
 Thermal correction to Enthalpy=                  0.038249
 Thermal correction to Gibbs Free Energy=         0.016403
 Sum of electronic and zero-point Energies=            -56.523327
 Sum of electronic and thermal Energies=               -56.520464
 Sum of electronic and thermal Enthalpies=             -56.519519
 Sum of electronic and thermal Free Energies=          -56.541366
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   23.409              6.326             45.979
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             34.441
 Rotational               0.889              2.981             11.463
 Vibrational             21.632              0.364              0.075
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.285150D-07         -7.544926        -17.372835
 Total V=0       0.198304D+09          8.297331         19.105311
 Vib (Bot)       0.144629D-15        -15.839746        -36.472362
 Vib (V=0)       0.100580D+01          0.002512          0.005784
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.276150D+07          6.441145         14.831285
 Rotational      0.713960D+02          1.853674          4.268242
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000014102
      2        1           0.000000000    0.000002423   -0.000004701
      3        1           0.000002098   -0.000001212   -0.000004701
      4        1          -0.000002098   -0.000001212   -0.000004701
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014102 RMS     0.000004854
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000004360 RMS     0.000003804
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.44950
           R2          -0.00256   0.44950
           R3          -0.00256  -0.00256   0.44950
           A1           0.00871   0.00871  -0.00722   0.05336
           A2           0.02141  -0.00142   0.02398  -0.04150   0.14023
           A3          -0.00142   0.02141   0.02398  -0.04150  -0.02109
           D1          -0.01807  -0.01807  -0.01191  -0.02514  -0.00319
                          A3        D1
           A3           0.14023
           D1          -0.00319   0.03080
 ITU=  0
     Eigenvalues ---    0.04541   0.15060   0.15954   0.44969   0.45385
     Eigenvalues ---    0.45404
 Angle between quadratic step and forces=  37.93 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00003465 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.30D-10 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92370   0.00000   0.00000  -0.00002  -0.00002   1.92368
    R2        1.92370   0.00000   0.00000  -0.00002  -0.00002   1.92368
    R3        1.92370   0.00000   0.00000  -0.00002  -0.00002   1.92368
    A1        1.84553   0.00000   0.00000   0.00006   0.00006   1.84559
    A2        1.84553   0.00000   0.00000   0.00006   0.00006   1.84559
    A3        1.84553   0.00000   0.00000   0.00006   0.00006   1.84559
    D1       -1.95227   0.00000   0.00000  -0.00011  -0.00011  -1.95238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES
 Predicted change in Energy=-5.986278D-10
 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)              105.7412         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              105.7412         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              105.7412         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -111.8571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-044|Freq|RB3LYP|6-31G(d,p)|H3N1|MYS1
 8|11-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY
 P/6-31G(d,p) Freq||NH3 opt||0,1|N,0.,0.,-0.1033463757|H,-0.0000000006,
 -0.9371643335,0.294150323|H,-0.81160812,0.4685821673,0.294150323|H,0.8
 116081207,0.4685821662,0.294150323||Version=EM64W-G09RevD.01|State=1-A
 1|HF=-56.5577687|RMSD=4.924e-010|RMSF=4.854e-006|ZeroPoint=0.0344422|T
 hermal=0.037305|Dipole=0.,0.,0.7265184|DipoleDeriv=-0.3088562,0.,0.,0.
 ,-0.3088575,0.0000009,0.,0.0000014,-0.5553577,0.1613294,0.,0.,0.,0.044
 5758,0.093783,0.,0.1861546,0.1851192,0.0737638,0.0505561,0.0812189,0.0
 50556,0.1321409,-0.0468918,0.161215,-0.0930776,0.1851192,0.0737638,-0.
 0505561,-0.0812189,-0.050556,0.1321409,-0.0468918,-0.161215,-0.0930776
 ,0.1851192|Polar=9.8264558,0.,9.8264509,0.,0.0000052,6.0681364|PG=C03V
  [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,-0.00000006,0.
 22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,0.11894853,0.,0.3
 9658030,0.,0.17857223,-0.07605719,0.,-0.14162491,0.07584615,-0.2855826
 3,0.13001868,0.10301246,0.00027845,-0.00278048,0.00242642,0.31239190,0
 .13001873,-0.13544993,-0.05947425,0.03438013,-0.01796562,-0.01847366,-
 0.14581857,0.14401512,0.15464806,-0.08928610,-0.07605718,-0.01478545,0
 .01133817,0.00010552,-0.12265077,0.07081245,0.07584615,-0.28558263,-0.
 13001868,-0.10301246,0.00027845,0.00278048,-0.00242642,-0.02708766,-0.
 01858031,-0.01721187,0.31239190,-0.13001873,-0.13544993,-0.05947425,-0
 .03438013,-0.01796562,-0.01847366,0.01858031,0.00940048,0.00713549,0.1
 4581857,0.14401512,-0.15464806,-0.08928610,-0.07605718,0.01478545,0.01
 133817,0.00010552,0.01721187,0.00713549,0.00010552,0.12265077,0.070812
 45,0.07584615||0.,0.,-0.00001410,0.,-0.00000242,0.00000470,-0.00000210
 ,0.00000121,0.00000470,0.00000210,0.00000121,0.00000470|||@


 THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS
 TEND TO VANISH INTO THIN AIR.
     -- R.S. MULLIKEN, J.C.P. 43,S2(1965)
 Job cpu time:       0 days  0 hours  0 minutes 30.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Mon Feb 11 09:53:55 2019.