Rep:Mod:KA671Qlink1
Entering Link 1 = C:\G09W\l1.exe PID= 3404.
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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
26-Nov-2012
******************************************
%chk=H:\New folder\optimisedbh3.chk
-----------------------------------
# opt b3lyp/3-21g 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=5,11=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=5,11=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;
----------------
BH3 optimisation
----------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
B 0. 0. 0.
H 0. 1.19349 0.
H 1.03359 -0.59675 0.
H -1.03359 -0.59675 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1935 estimate D2E/DX2 !
! R2 R(1,3) 1.1935 estimate D2E/DX2 !
! R3 R(1,4) 1.1935 estimate D2E/DX2 !
! A1 A(2,1,3) 120.0 estimate D2E/DX2 !
! A2 A(2,1,4) 120.0 estimate D2E/DX2 !
! A3 A(3,1,4) 120.0 estimate D2E/DX2 !
! D1 D(2,1,4,3) 180.0 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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033593 -0.596745 0.000000
4 1 0 -1.033593 -0.596745 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.193490 0.000000
3 H 1.193490 2.067185 0.000000
4 H 1.193490 2.067185 2.067186 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033593 -0.596745 0.000000
4 1 0 -1.033593 -0.596745 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345
Standard basis: 3-21G (6D, 7F)
There are 9 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
15 basis functions, 24 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.4187634084 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 15 RedAO= T NBF= 9 0 4 2
NBsUse= 15 1.00D-06 NBFU= 9 0 4 2
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1')
(E') (E')
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=917093.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.4622633805 A.U. after 9 cycles
Convg = 0.2686D-08 -V/T = 2.0128
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (A1') (E') (E')
Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1')
(E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689
Alpha virt. eigenvalues -- -0.07455 0.18879 0.18879 0.19236 0.40227
Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318
Alpha virt. eigenvalues -- 1.14318
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.849082 0.401227 0.401227 0.401227
2 H 0.401227 0.627952 -0.023383 -0.023383
3 H 0.401227 -0.023383 0.627952 -0.023383
4 H 0.401227 -0.023383 -0.023383 0.627952
Mulliken atomic charges:
1
1 B -0.052762
2 H 0.017587
3 H 0.017587
4 H 0.017587
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 34.5012
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.3114 YY= -9.3114 ZZ= -7.2571
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6847 YY= -0.6847 ZZ= 1.3695
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0771 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -23.5184 YYYY= -23.5184 ZZZZ= -7.4069 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.8395 XXZZ= -5.3410 YYZZ= -5.3410
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.418763408437D+00 E-N=-7.497706617181D+01 KE= 2.612664715876D+01
Symmetry A1 KE= 2.468419414304D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 1.442453015726D+00
Symmetry B2 KE= 2.255582767290D-33
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 5 0.000000000 0.000000000 0.000000000
2 1 0.000000000 0.000413241 0.000000000
3 1 0.000357877 -0.000206621 0.000000000
4 1 -0.000357877 -0.000206620 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000413241 RMS 0.000206620
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000413241 RMS 0.000270530
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 -- En-DIIS/RFO-DIIS
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.25147
R2 0.00000 0.25147
R3 0.00000 0.00000 0.25147
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 --- 0.00230 0.16000 0.16000 0.25147 0.25147
Eigenvalues --- 0.25147
RFO step: Lambda=-2.03726744D-06 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00107580 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.19D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.25537 0.00041 0.00000 0.00164 0.00164 2.25701
R2 2.25537 0.00041 0.00000 0.00164 0.00164 2.25701
R3 2.25537 0.00041 0.00000 0.00164 0.00164 2.25701
A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000413 0.000450 YES
RMS Force 0.000271 0.000300 YES
Maximum Displacement 0.001643 0.001800 YES
RMS Displacement 0.001076 0.001200 YES
Predicted change in Energy=-1.018634D-06
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1935 -DE/DX = 0.0004 !
! R2 R(1,3) 1.1935 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1935 -DE/DX = 0.0004 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033593 -0.596745 0.000000
4 1 0 -1.033593 -0.596745 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.193490 0.000000
3 H 1.193490 2.067185 0.000000
4 H 1.193490 2.067185 2.067185 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.193490 0.000000
3 1 0 1.033593 -0.596745 0.000000
4 1 0 -1.033593 -0.596745 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345
1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|3-21G|B1H3|MS408|26-Nov-2012|0||# opt
b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,0.,0.,0.|H,0.00
00001704,1.19349,0.|H,1.033592574,-0.5967451476,0.|H,-1.0335927444,-0.
5967448524,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-26.4622634|RMS
D=2.686e-009|RMSF=2.066e-004|Dipole=0.,0.,0.|Quadrupole=-0.5090944,-0.
5090944,1.0181887,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@
In the race for quality, there is no finish line.
-- David T. Kearns
Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Nov 26 13:38:45 2012.