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Input
!
! H, AO-Optimierung eines s-AO's
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=TRUDGE
$END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$TRUDGE OPTMIZ=BASIS NPAR=1 IEX(1)=3
$END
$GUESS GUESS=HUCKEL $END
$DATA
H-Atom Orbitaloptimierung
C1
H 1.0
S 3
1 3.425251 0.154329
2 0.623914 0.535328
3 0.168855 0.444635
Dieser Exponent
wird optimiert!
$END
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 3.425251 0.276934 ( 0.154329)
1 S 2 0.623914 0.267839 ( 0.535328)
1 S 3 0.168855 0.083474 ( 0.444635)
Es überrascht, dass der im Input angegebene Basissatz so
wieder gegeben wird (Koeffizienten in Klammern)!
TOTAL NUMBER OF SHELLS = 1
TOTAL NUMBER OF BASIS FUNCTIONS = 1
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 1
----------------------------------------------------------------------------------------------------
NON-GRADIENT ENERGY MINIMIZATION
----------------------------------------------------------------------------------------------------
$TRURST KSTART=-1 JSTART= 0 TOLF= 0.001000 TOLR= 0.050000
FNOISE= 0.000500 FNOT= 0.000000000
$END
----- TRUDGE RESTART DATA AT NSTEP 0 --------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 3,
P(1)= 0.168855,
$END
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8032 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.466581918 -0.466581918 0.000000000 0.000000000
2 1 -0.466581918 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4665819176 AFTER 2 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1
-0.4666
A
1 H 1 S 1.000000
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -0.4665819176
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -0.4665819176
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.2266134491
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -1.2266134491
TOTAL KINETIC ENERGY = 0.7600315315
VIRIAL RATIO (V/T) = 1.6138981058
TRUDGE ENERGY VALUE AT NSTEP= 0 IS -0.4665819176
----- TRUDGE RESTART DATA AT NSTEP 1 --------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 3,
P(1)= 0.186614,
$END
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.458476345 -0.458476345 0.000000000 0.000000000
2 1 -0.458476345 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4584763454 AFTER 2 ITERATIONS
----- TRUDGE RESTART DATA AT NSTEP 10
--------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 3,
P(1)= 0.113082,
$END
...... END OF ONE-ELECTRON INTEGRALS ......
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.481974505 -0.481974505 0.000000000 0.000000000
2 1 -0.481974505 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4819745050 AFTER 2
ITERATIONS
vorher:
-0.4665819176
Startet man nun aber eine neue Rechnung mit dem oben optimierten Koeffizienten,
erhält man: -0.4660220816!
MOREAD bringt auch keine Verbesserung: -0.4660220816.
Wenn man aber alle Exponenten optimiert erhält man ein besseres Resultat:
-0.4942139322
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
...... END OF ROHF CALCULATION ......
TRUDGE ENERGY VALUE AT NSTEP= 10 IS -0.4819745050
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
CONJUGATE DIRECTION = 0
PARAMETER = 1
VALUE OF THE FUNCTION = -0.4819745050
FNOT = -0.4819745050
$TRURST KSTART= 0 JSTART= 1 TOLF= 0.001000 TOLR= 0.050000
FNOISE= 0.000500 FNOT= -0.481974505
RNOT(1)= -0.400930
CURV(1)= 0.100763
ALPH(1)= 0.050000
V(1)= 1.000000
$END
...... END OF NON-GRADIENT ENERGY MINIMIZATION ......
EXECUTION OF GAMESS TERMINATED NORMALLY 12:52:51 LT 19-DEC-2002
Optimierung aller Exponenten
Input
!
! H, AO-Optimierung eines s-AO's
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=TRUDGE $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$TRUDGE OPTMIZ=BASIS NPAR=3
IEX(1)=1,2,3 $END
$GUESS GUESS=HUCKEL $END
$DATA
H-Atom Orbitaloptimierung
C1
H 1.0
S 3
1 3.425251 0.154329
2 0.623914 0.535328
3 0.168855 0.444635
$END
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 3.425251 0.276934 ( 0.154329)
1 S 2 0.623914 0.267839 ( 0.535328)
1 S 3 0.168855 0.083474 ( 0.444635)
TOTAL NUMBER OF SHELLS = 1
TOTAL NUMBER OF BASIS FUNCTIONS = 1
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 1
THE NUCLEAR REPULSION ENERGY IS 0.0000000000
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8032 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.466581918 -0.466581918 0.000000000 0.000000000
2 1 -0.466581918 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4665819176
AFTER 2 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1
-0.4666
A
1 H 1 S 1.000000
...... END OF ROHF CALCULATION ......
TRUDGE ENERGY VALUE AT NSTEP= 0 IS -0.4665819176
----- TRUDGE RESTART DATA AT NSTEP 1
--------
$TRUDGE OPTIMIZE=BASIS NPAR= 3
IEX(1)= 1, 2, 3,
P(1)= 3.425251, 0.623914, 0.186614,
$END
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.458476345 -0.458476345 0.000000000 0.000000000
2 1 -0.458476345 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4584763454 AFTER 2 ITERATIONS
----- TRUDGE RESTART DATA AT NSTEP 2
--------
$TRUDGE OPTIMIZE=BASIS NPAR= 3
IEX(1)= 1, 2, 3,
P(1)= 3.425251, 0.623914, 0.152786,
$END
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.473128298 -0.473128298 0.000000000 0.000000000
2 1 -0.473128298 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4731282979 AFTER 2 ITERATIONS
TRUDGE ENERGY VALUE AT NSTEP= 42 IS -0.4952078587
LOOKS = 3 ALF = 0.0007 FUNC = -0.495207859 AMIN = 0.0007 FMIN = -0.495207859
ANEXT = 0.0000 FNEXT = -0.495207827
NEW CURVATURE = 0.61218E-01 ALPHA = 0.0007138
F= -0.4952078587 DELTA F=0.40052E-05 DELTA R=0.46693E-02
----- TRUDGE RESTART DATA AT NSTEP 43
--------
$TRUDGE OPTIMIZE=BASIS NPAR= 3
IEX(1)= 1, 2, 3,
P(1)= 2.591070, 0.418700, 0.110258,
$END
...... END OF ONE-ELECTRON INTEGRALS ......
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.495207859 -0.495207859 0.000000000 0.000000000
2 1 -0.495207859 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4952078587 AFTER 2
ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
...... END OF ROHF CALCULATION ......
TRUDGE ENERGY VALUE AT NSTEP= 43 IS -0.4952078587
NON-GRADIENT ENERGY MINIMIZATION ...
CONVERGED
CONJUGATE DIRECTION = 1
PARAMETER = 1
VALUE OF THE FUNCTION = -0.4952078587
FNOT = -0.4952078587
$TRURST KSTART= 1 JSTART= 1 TOLF= 0.001000 TOLR= 0.050000
FNOISE= 0.000500 FNOT= -0.495207859
RNOT(1)= -0.279104 -0.398857 -0.426219
CURV(1)= 0.016789 0.071048 0.106719
ALPH(1)= 0.014127 0.025000 0.012500
V(1)= -0.841589 -0.525496 -0.124827
0.244869 -0.165220 -0.955375
-0.481422 0.834599 -0.267725
$END
...... END OF NON-GRADIENT ENERGY MINIMIZATION ......
! EXAM 20.
! Optimize an orbital exponent.
! The SBK basis for I consists of 5 gaussians, in a -41
! type split. The exponent of a diffuse L shell for
! iodide ion is optimized (6th exponent overall). The
! optimal exponent turns out to be 0.036713, with a
! corresponding FINAL energy of -11.3010023066
!
$CONTRL SCFTYP=RHF RUNTYP=TRUDGE
ICHARG=-1 ECP=SBK $END
$SYSTEM TIMLIM=30 MEMORY=300000 $END
$TRUDGE OPTMIZ=BASIS NPAR=1 IEX(1)=6
$END
$GUESS GUESS=HUCKEL $END
$DATA
I- ion
DNH 2
Iodine 53.0
SBK
L 1
1 0.02 1.0
$END
L: AO-Typ, p-AO's; 1: dargestellt
durch 1 Gaußfunktion
1: Nummer der Gaußfunktion; 0.02: Orbitalexponent; 1.0:
Koeffizient (Faktor vor) der Gaußfunktion
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
IODINE
1 L 1 2.625000 0.108265 ( 0.073660)
-0.042293 ( -0.008880)
1 L 2 1.014000 -0.602693 ( -0.836870)
-0.373262 ( -0.257351)
1 L 3 0.500900 0.278478 ( 0.656247)
0.273521 ( 0.455368)
1 L 4 0.202300 0.193646 ( 0.900744)
0.146997 ( 0.760107)
2 L 5 0.078000 0.105192 ( 1.000000)
0.058757 ( 1.000000)
3 L 6 0.020000
0.037904 ( 1.000000) 0.010721 ( 1.000000)
Dieser Exponent soll optimiert werden!
TOTAL NUMBER OF SHELLS = 3
TOTAL NUMBER OF BASIS FUNCTIONS = 12
NUMBER OF ELECTRONS = 54
CHARGE OF MOLECULE = -1
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 27
NUMBER OF OCCUPIED ORBITALS (BETA ) = 27
TOTAL NUMBER OF ATOMS = 1
THE NUCLEAR REPULSION ENERGY IS 0.0000000000
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "SBKJC-53" ON ATOM 1 WITH ZCORE 46 AND LMAX 3 ARE
FOR L= 3 COEFF N ZETA
1 -3.69639 1 0.97628
2 -14.00305 1 4.33343
FOR L= 0 COEFF N ZETA
1 12.11123 0 4.13071
2 -41.09206 2 1.33375
3 70.73761 2 1.49121
FOR L= 1 COEFF N ZETA
1 10.59271 0 3.04692
2 -46.02273 2 1.06339
3 65.05047 2 1.14405
FOR L= 2 COEFF N ZETA
1 9.73089 0 3.93063
2 13.98880 2 1.06920
THE ECP RUN REMOVES 46 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
THE ADJUSTED NUCLEAR REPULSION ENERGY= 0.0000000000
ECP ANGULAR INTS......... 0.00 SECONDS
----------------------------------------------------------------------------------------------------
NON-GRADIENT ENERGY MINIMIZATION
----------------------------------------------------------------------------------------------------
$TRURST KSTART=-1 JSTART= 0 TOLF= 0.001000 TOLR= 0.050000
FNOISE= 0.000500 FNOT= 0.000000000
$END
----- TRUDGE RESTART DATA AT NSTEP 0 --------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 6,
P(1)=
0.020000,
$END
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 32 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 8801 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -11.263158282 -11.263158282 0.293171916 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -11.299600646 -0.036442365 0.034663215 0.014636326
3 2 0 -11.300378775 -0.000778129 0.009057044 0.001082140
4 3 0 -11.300411629 -0.000032854 0.000438033 0.000191454
5 4 0 -11.300411858 -0.000000229 0.000030657 0.000017350
6 5 0 -11.300411859 0.000000000 0.000003659 0.000001332
7 6 0 -11.300411859 0.000000000 0.000000041 0.000000030
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -11.3004118586 AFTER 7 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-0.6065 -0.1233 -0.1233 -0.1233 0.1825
AG B2U B3U B1U B1U
1 I 1 S 0.838144 0.000000 0.000000 0.000000 0.000000
2 I 1 X 0.000000 0.000000 0.689927 0.000000 0.000000
3 I 1 Y 0.000000 0.689927 0.000000 0.000000 0.000000
4 I 1 Z 0.000000 0.000000 0.000000 0.689927 -0.064944
5 I 1 S 0.171601 0.000000 0.000000 0.000000 0.000000
6 I 1 X 0.000000 0.000000 0.355035 0.000000 0.000000
7 I 1 Y 0.000000 0.355035 0.000000 0.000000 0.000000
8 I 1 Z 0.000000 0.000000 0.000000 0.355035 -0.509927
9 I 1 S 0.026648 0.000000 0.000000 0.000000 0.000000
10 I 1 X 0.000000 0.000000 0.067600 0.000000 0.000000
11 I 1 Y 0.000000 0.067600 0.000000 0.000000 0.000000
12 I 1 Z 0.000000 0.000000 0.000000 0.067600 1.198456
6 7 8 9 10
0.1825 0.1825 0.1880 0.6258 0.6258
B2U B3U AG B3U B2U
1 I 1 S 0.000000 0.000000 -0.187833 0.000000 0.000000
2 I 1 X 0.000000 -0.064944 0.000000 -1.321612 0.000000
3 I 1 Y -0.064944 0.000000 0.000000 0.000000 -1.321612
4 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
5 I 1 S 0.000000 0.000000 -0.550119 0.000000 0.000000
6 I 1 X 0.000000 -0.509927 0.000000 1.681232 0.000000
7 I 1 Y -0.509927 0.000000 0.000000 0.000000 1.681232
8 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
9 I 1 S 0.000000 0.000000 1.326357 0.000000 0.000000
10 I 1 X 0.000000 1.198456 0.000000 -0.511491 0.000000
11 I 1 Y 1.198456 0.000000 0.000000 0.000000 -0.511491
12 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 12
0.6258 4.2042
B1U AG
1 I 1 S 0.000000 -1.903127
2 I 1 X 0.000000 0.000000
3 I 1 Y 0.000000 0.000000
4 I 1 Z -1.321612 0.000000
5 I 1 S 0.000000 2.669106
6 I 1 X 0.000000 0.000000
7 I 1 Y 0.000000 0.000000
8 I 1 Z 1.681232 0.000000
9 I 1 S 0.000000 -0.970330
10 I 1 X 0.000000 0.000000
11 I 1 Y 0.000000 0.000000
12 I 1 Z -0.511491 0.000000
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -20.6481505685
TWO ELECTRON ENERGY = 9.3477387099
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -11.3004118586
ELECTRON-ELECTRON POTENTIAL ENERGY = 9.3477387099
NUCLEUS-ELECTRON POTENTIAL ENERGY = -23.9362143695
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -14.5884756596
TOTAL KINETIC ENERGY = 3.2880638010
VIRIAL RATIO (V/T) = 4.4367982321
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 I 1 S 1.66571 1.32562
2 I 1 X 1.31738 1.20402
3 I 1 Y 1.31738 1.20402
4 I 1 Z 1.31738 1.20402
5 I 1 S 0.30702 0.58848
6 I 1 X 0.62499 0.70676
7 I 1 Y 0.62499 0.70676
8 I 1 Z 0.62499 0.70676
9 I 1 S 0.02727 0.08590
10 I 1 X 0.05763 0.08922
11 I 1 Y 0.05763 0.08922
12 I 1 Z 0.05763 0.08922
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 8.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 IODINE 8.000000 -1.000000 8.000000 -1.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 IODINE 0.000 0.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 -1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
TRUDGE ENERGY VALUE AT NSTEP= 0 IS -11.3004118586
----- TRUDGE RESTART DATA AT NSTEP 1 --------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 6,
P(1)= 0.022103,
$END
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -11.300482842 -11.300482842 0.011765613 0.002078553
2 1 0 -11.300583110 -0.000100269 0.005091350 0.000567223
3 2 0 -11.300592053 -0.000008943 0.000251418 0.000079165
4 3 0 -11.300592074 -0.000000021 0.000046579 0.000012771
5 4 0 -11.300592074 -0.000000001 0.000002368 0.000001412
6 5 0 -11.300592074 0.000000000 0.000000148 0.000000104
-----------------
DENSITY CONVERGED
-----------------
TRUDGE ENERGY VALUE AT NSTEP= 1 IS -11.3005920741
LOOKS = 1 ALF = 0.1000 FUNC = -11.300592074 AMIN = 0.1000 FMIN = -11.300592074
ANEXT = 0.0000 FNEXT = -11.300411859
----- TRUDGE RESTART DATA AT NSTEP 2 --------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 6,
P(1)= 0.021025,
$END
----- TRUDGE RESTART DATA AT NSTEP 18 --------
$TRUDGE OPTIMIZE=BASIS NPAR= 1
IEX(1)= 6,
P(1)= 0.036713,
$END
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 570
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -11.300999994 -11.300999994 0.003615798 0.000374812
2 1 0 -11.301002176 -0.000002182 0.001251947 0.000105210
3 2 0 -11.301002303 -0.000000127 0.000222981 0.000017955
4 3 0 -11.301002307 -0.000000003 0.000011182 0.000001790
5 4 0 -11.301002307 0.000000000 0.000002726 0.000000363
6 5 0 -11.301002307 0.000000000 0.000000015 0.000000014
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -11.3010023066 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
TRUDGE ENERGY VALUE AT NSTEP= 18 IS -11.3010023066
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
CONJUGATE DIRECTION = 0
PARAMETER = 1
VALUE OF THE FUNCTION = -11.3010023066
FNOT = -11.3010023066
$TRURST KSTART= 0 JSTART= 1 TOLF= 0.001000 TOLR= 0.050000
FNOISE= 0.000500 FNOT= -11.301002307
RNOT(1)= 0.607407
CURV(1)= 0.001377
ALPH(1)= 0.050000
V(1)= 1.000000
$END
...... END OF NON-GRADIENT ENERGY MINIMIZATION ......
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 8:11:57 LT 19-DEC-2002
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