File1NH3
Entering Link 1 = C:\G09W\l1.exe PID= 5580.
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64W-G09RevC.01 23-Sep-2011
22-Feb-2013
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3 Opt.chk
----------------------------------------
# opt b3lyp/6-31g(d,p) geom=connectivity
----------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------
NH3 Optimization
----------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
N 0.02283 2.44292 0.
H 0.35615 1.50011 0.
H 0.35617 2.91432 0.8165
H 0.35617 2.91432 -0.8165
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0 estimate D2E/DX2 !
! R2 R(1,3) 1.0 estimate D2E/DX2 !
! R3 R(1,4) 1.0 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(3,1,4) 109.4713 estimate D2E/DX2 !
! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.022831 2.442922 0.000000
2 1 0 0.356153 1.500109 0.000000
3 1 0 0.356170 2.914323 0.816497
4 1 0 0.356170 2.914323 -0.816497
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.000000 0.000000
3 H 1.000000 1.632993 0.000000
4 H 1.000000 1.632993 1.632993 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.100000
2 1 0 0.000000 0.942809 -0.233333
3 1 0 -0.816497 -0.471405 -0.233333
4 1 0 0.816497 -0.471405 -0.233333
---------------------------------------------------------------------
Rotational constants (GHZ): 311.9520284 311.9520284 188.0456771
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 12.0848827103 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 20 10
NBsUse= 30 1.00D-06 NBFU= 20 10
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state of the initial guess is 1-A1.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1020881.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -56.5566415542 A.U. after 10 cycles
Convg = 0.3587D-09 -V/T = 2.0081
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294
Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444
Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418
Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045
Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137
Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.677945 0.351508 0.351508 0.351508
2 H 0.351508 0.468368 -0.032016 -0.032016
3 H 0.351508 -0.032016 0.468368 -0.032016
4 H 0.351508 -0.032016 -0.032016 0.468368
Mulliken atomic charges:
1
1 N -0.732469
2 H 0.244156
3 H 0.244156
4 H 0.244156
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 25.7940
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.9781 YY= -5.9781 ZZ= -8.8082
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9434 YY= 0.9434 ZZ= -1.8868
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000
XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7682 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148
XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.208488271032D+01 E-N=-1.560985990974D+02 KE= 5.610338644448D+01
Symmetry A' KE= 5.345703832435D+01
Symmetry A" KE= 2.646348120122D+00
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.019937670 0.000000240 0.000000000
2 1 0.006645768 -0.010141040 -0.000000001
3 1 0.006645951 0.005070399 0.008782329
4 1 0.006645951 0.005070401 -0.008782328
-------------------------------------------------------------------
Cartesian Forces: Max 0.019937670 RMS 0.008359284
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.011776285 RMS 0.008020952
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.47688
R2 0.00000 0.47688
R3 0.00000 0.00000 0.47688
A1 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.16000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
A3 D1
A3 0.16000
D1 0.00000 0.01028
ITU= 0
Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688
Eigenvalues --- 0.47688
RFO step: Lambda=-1.35415163D-03 EMin= 5.63503300D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02019479 RMS(Int)= 0.00124340
Iteration 2 RMS(Cart)= 0.00078169 RMS(Int)= 0.00088302
Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088302
ClnCor: largest displacement from symmetrization is 1.14D-03 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467
R2 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467
R3 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467
A1 1.91063 -0.00042 0.00000 -0.02750 -0.03049 1.88015
A2 1.91063 -0.00294 0.00000 -0.03065 -0.03049 1.88015
A3 1.91063 -0.00294 0.00000 -0.03065 -0.03049 1.88015
D1 -2.09440 0.00411 0.00000 0.07122 0.07057 -2.02382
Item Value Threshold Converged?
Maximum Force 0.011776 0.000450 NO
RMS Force 0.008021 0.000300 NO
Maximum Displacement 0.046130 0.001800 NO
RMS Displacement 0.020264 0.001200 NO
Predicted change in Energy=-6.693286D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.001580 2.442923 0.000000
2 1 0 0.364249 1.498072 0.000000
3 1 0 0.364266 2.915341 0.818261
4 1 0 0.364266 2.915341 -0.818261
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.013199 0.000000
3 H 1.013199 1.636522 0.000000
4 H 1.013199 1.636522 1.636522 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.109752
2 1 0 0.000000 0.944846 -0.256088
3 1 0 -0.818261 -0.472423 -0.256088
4 1 0 0.818261 -0.472423 -0.256088
---------------------------------------------------------------------
Rotational constants (GHZ): 300.3950868 300.3950868 187.2356604
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.9380158468 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 20 10
NBsUse= 30 1.00D-06 NBFU= 20 10
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1020881.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -56.5575581467 A.U. after 9 cycles
Convg = 0.6534D-08 -V/T = 2.0090
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.007509847 0.000000090 0.000000000
2 1 0.002503270 -0.000999971 0.000000000
3 1 0.002503288 0.000499940 0.000865974
4 1 0.002503288 0.000499940 -0.000865974
-------------------------------------------------------------------
Cartesian Forces: Max 0.007509847 RMS 0.002552723
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002703559 RMS 0.001967803
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -9.17D-04 DEPred=-6.69D-04 R= 1.37D+00
SS= 1.41D+00 RLast= 9.82D-02 DXNew= 5.0454D-01 2.9448D-01
Trust test= 1.37D+00 RLast= 9.82D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.48598
R2 0.00910 0.48598
R3 0.00910 0.00910 0.48598
A1 0.04167 0.04167 0.04167 0.14285
A2 0.03338 0.03338 0.03338 -0.01714 0.14349
A3 0.03338 0.03338 0.03338 -0.01714 -0.01651
D1 0.00949 0.00949 0.00949 0.00253 0.00136
A3 D1
A3 0.14349
D1 0.00136 0.01213
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.03863 0.15225 0.16000 0.47688 0.47688
Eigenvalues --- 0.51175
RFO step: Lambda=-2.09838908D-04 EMin= 3.86339120D-02
Quartic linear search produced a step of 0.54222.
Iteration 1 RMS(Cart)= 0.02409429 RMS(Int)= 0.00193186
Iteration 2 RMS(Cart)= 0.00094972 RMS(Int)= 0.00164682
Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00164682
ClnCor: largest displacement from symmetrization is 7.42D-05 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.91467 0.00184 0.01352 -0.00342 0.01009 1.92476
R2 1.91467 0.00184 0.01352 -0.00342 0.01009 1.92476
R3 1.91467 0.00184 0.01352 -0.00342 0.01009 1.92476
A1 1.88015 -0.00041 -0.01653 -0.01942 -0.03891 1.84124
A2 1.88015 -0.00218 -0.01653 -0.02122 -0.03891 1.84124
A3 1.88015 -0.00218 -0.01653 -0.02122 -0.03891 1.84124
D1 -2.02382 0.00270 0.03827 0.04437 0.07988 -1.94394
Item Value Threshold Converged?
Maximum Force 0.002704 0.000450 NO
RMS Force 0.001968 0.000300 NO
Maximum Displacement 0.050243 0.001800 NO
RMS Displacement 0.024427 0.001200 NO
Predicted change in Energy=-2.139912D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.028167 2.442923 0.000000
2 1 0 0.373117 1.506766 0.000000
3 1 0 0.373134 2.910994 0.810731
4 1 0 0.373134 2.910994 -0.810731
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.018537 0.000000
3 H 1.018537 1.621463 0.000000
4 H 1.018537 1.621463 1.621463 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.120389
2 1 0 0.000000 0.936152 -0.280907
3 1 0 -0.810731 -0.468076 -0.280907
4 1 0 0.810731 -0.468076 -0.280907
---------------------------------------------------------------------
Rotational constants (GHZ): 292.9238796 292.9238796 190.7296079
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.8895444290 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 20 10
NBsUse= 30 1.00D-06 NBFU= 20 10
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1020881.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -56.5577652330 A.U. after 9 cycles
Convg = 0.9558D-08 -V/T = 2.0091
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000991422 -0.000000012 0.000000000
2 1 -0.000330473 0.000076907 0.000000000
3 1 -0.000330474 -0.000038447 -0.000066600
4 1 -0.000330474 -0.000038447 0.000066600
-------------------------------------------------------------------
Cartesian Forces: Max 0.000991422 RMS 0.000332703
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000349769 RMS 0.000256429
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -2.07D-04 DEPred=-2.14D-04 R= 9.68D-01
SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1788D-01
Trust test= 9.68D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.48945
R2 0.01256 0.48945
R3 0.01256 0.01256 0.48945
A1 0.05759 0.05759 0.05759 0.13343
A2 0.03708 0.03708 0.03708 -0.02934 0.13673
A3 0.03708 0.03708 0.03708 -0.02934 -0.02327
D1 0.02470 0.02470 0.02470 0.00854 -0.00444
A3 D1
A3 0.13673
D1 -0.00444 0.02870
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.04274 0.15086 0.16000 0.47688 0.47688
Eigenvalues --- 0.52248
RFO step: Lambda=-1.24738675D-08 EMin= 4.27386035D-02
Quartic linear search produced a step of -0.10890.
Iteration 1 RMS(Cart)= 0.00273016 RMS(Int)= 0.00011268
Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00011206
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011206
ClnCor: largest displacement from symmetrization is 7.70D-05 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.92476 -0.00020 -0.00110 0.00005 -0.00107 1.92368
R2 1.92476 -0.00020 -0.00110 0.00005 -0.00107 1.92368
R3 1.92476 -0.00020 -0.00110 0.00005 -0.00107 1.92368
A1 1.84124 0.00008 0.00424 -0.00015 0.00438 1.84562
A2 1.84124 0.00032 0.00424 0.00013 0.00438 1.84562
A3 1.84124 0.00032 0.00424 0.00013 0.00438 1.84562
D1 -1.94394 -0.00035 -0.00870 0.00006 -0.00851 -1.95245
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000256 0.000300 YES
Maximum Displacement 0.005499 0.001800 NO
RMS Displacement 0.002719 0.001200 NO
Predicted change in Energy=-3.715384D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.025257 2.442923 0.000000
2 1 0 0.372150 1.505731 0.000000
3 1 0 0.372167 2.911512 0.811628
4 1 0 0.372167 2.911512 -0.811628
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017969 0.000000
3 H 1.017969 1.623256 0.000000
4 H 1.017969 1.623256 1.623256 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119226
2 1 0 0.000000 0.937187 -0.278193
3 1 0 -0.811628 -0.468594 -0.278193
4 1 0 0.811628 -0.468594 -0.278193
---------------------------------------------------------------------
Rotational constants (GHZ): 293.7353691 293.7353691 190.3083676
Standard basis: 6-31G(d,p) (6D, 7F)
There are 20 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.8945483381 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 20 10
NBsUse= 30 1.00D-06 NBFU= 20 10
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1020881.
SCF Done: E(RB3LYP) = -56.5577686257 A.U. after 7 cycles
Convg = 0.7078D-09 -V/T = 2.0091
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000004425 0.000000000 0.000000000
2 1 -0.000001475 0.000004978 0.000000000
3 1 -0.000001475 -0.000002489 -0.000004311
4 1 -0.000001475 -0.000002489 0.000004311
-------------------------------------------------------------------
Cartesian Forces: Max 0.000004978 RMS 0.000002893
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000005159 RMS 0.000003410
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -3.39D-06 DEPred=-3.72D-06 R= 9.13D-01
SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3461D-01 3.4656D-02
Trust test= 9.13D-01 RLast= 1.16D-02 DXMaxT set to 3.18D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.48892
R2 0.01204 0.48892
R3 0.01204 0.01204 0.48892
A1 0.04747 0.04747 0.04747 0.12691
A2 0.03313 0.03313 0.03313 -0.03259 0.13729
A3 0.03313 0.03313 0.03313 -0.03259 -0.02271
D1 0.01692 0.01692 0.01692 0.00477 -0.00854
A3 D1
A3 0.13729
D1 -0.00854 0.02847
ITU= 1 1 1 0
Eigenvalues --- 0.04614 0.15382 0.16000 0.47688 0.47688
Eigenvalues --- 0.52034
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs: 1.00049 -0.00049
Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001
ClnCor: largest displacement from symmetrization is 2.40D-07 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367
R2 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367
R3 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367
A1 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562
A2 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562
A3 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562
D1 -1.95245 0.00000 0.00000 0.00001 0.00000 -1.95244
Item Value Threshold Converged?
Maximum Force 0.000005 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000010 0.001800 YES
RMS Displacement 0.000007 0.001200 YES
Predicted change in Energy=-7.830148D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7463 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7463 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7463 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.867 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.025257 2.442923 0.000000
2 1 0 0.372150 1.505731 0.000000
3 1 0 0.372167 2.911512 0.811628
4 1 0 0.372167 2.911512 -0.811628
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017969 0.000000
3 H 1.017969 1.623256 0.000000
4 H 1.017969 1.623256 1.623256 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.119226
2 1 0 0.000000 0.937187 -0.278193
3 1 0 -0.811628 -0.468594 -0.278193
4 1 0 0.811628 -0.468594 -0.278193
---------------------------------------------------------------------
Rotational constants (GHZ): 293.7353691 293.7353691 190.3083676
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
(E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317
Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852
Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371
Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220
Alpha virt. eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071
Alpha virt. eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.703103 0.337979 0.337979 0.337979
2 H 0.337979 0.487746 -0.032368 -0.032368
3 H 0.337979 -0.032368 0.487746 -0.032368
4 H 0.337979 -0.032368 -0.032368 0.487746
Mulliken atomic charges:
1
1 N -0.717038
2 H 0.239013
3 H 0.239013
4 H 0.239013
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 26.2372
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1590 YY= -6.1590 ZZ= -8.7225
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8545 YY= 0.8545 ZZ= -1.7090
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000
XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8495 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7129 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735
XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.189454833805D+01 E-N=-1.556686470907D+02 KE= 5.604585270318D+01
Symmetry A' KE= 5.342562205983D+01
Symmetry A" KE= 2.620230643356D+00
1|1|UNPC-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|H3N1|KA1510|22-Feb-2013|0||#
opt b3lyp/6-31g(d,p) geom=connectivity||NH3 Optimization||0,1|N,-0.025
257211,2.4429228515,0.|H,0.3721501821,1.5057306282,-0.0000001151|H,0.3
721671223,2.9115116799,0.8116281838|H,0.3721671223,2.9115118792,-0.811
6280687||Version=EM64W-G09RevC.01|State=1-A1|HF=-56.5577686|RMSD=7.078
e-010|RMSF=2.893e-006|Dipole=0.7264238,-0.0000088,0.|Quadrupole=-1.270
6034,0.6353017,0.6353017,0.000023,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@
WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:17:41 2013.