Maariyah's NH3 gaussian log
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.
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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.