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Bei einem solchen System ist es sinnvoll (wie noch gezeigt werden wird), ein Kette mit gerader und ungerader Zahl von H-Atomen zu unterscheiden. Man kann dann untersuchen, wie das 1-Elektronensystem aussieht (Symmetrie-Eigenschaften; Vergleich mit Elektron im 1-dimensionalen Potenzialkasten und Hückel) und was passiert, wenn ein zweites Elektron dazu kommt (mit antiparalellem und parallelem Spin). Weiterhin: Abhängigkeit vom Basissatz, vom interatomaren Abstand, von post-HF-Methoden, angeregte Zustände, längstwelliger Absorptionsübergang; Vergleich mit cyclischem System.
STO-6G, 31G, 311G,
!
! H3 2plus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 2plus
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.0000000000 -1.8897259877 0.0000000000
H 1.0 0.0000000000 1.8897259877 0.0000000000
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 35.523221 0.095030 ( 0.009164)
1 S 2 6.513144 0.143430 ( 0.049361)
1 S 3 1.822143 0.188385 ( 0.168538)
1 S 4 0.625955 0.185857 ( 0.370563)
1 S 5 0.243077 0.102760 ( 0.416492)
1 S 6 0.100112 0.016532 ( 0.130334)
TOTAL NUMBER OF SHELLS = 3
TOTAL NUMBER OF BASIS FUNCTIONS = 3
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 2
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 1.3229431231
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 1.3229431231
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= 8126 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.209307551 -0.209307551 0.158256476 0.000000000
2 1 -0.230397627 -0.021090076 0.061028503 0.000000000
3 2 -0.232985377 -0.002587750 0.021955840 0.000000000
4 3 -0.233302616 -0.000317239 0.007754881 0.000000000
5 0 -0.233341503 -0.000038887 0.004190677 0.000000000
6 1 -0.233346935 -0.000005433 0.000000846 0.000000000
7 2 -0.233346935 0.000000000 0.000000296 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.2333469352 AFTER 7 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2
3
-1.5563
-0.7970 -0.3007
AG BU
AG
1 H 1 S 0.723161 0.000000
1.124653
2 H 2 S 0.241262 0.753737 -0.860226
3 H 3 S 0.241262 -0.753737 -0.860226
MO1
MO2
MO3
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.5562900583
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.2333469352
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.1242824452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -0.8013393221
TOTAL KINETIC ENERGY = 0.5679923869
VIRIAL RATIO (V/T) = 1.4108275756
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
1.000000
1 0.696294
2 0.151853
3 0.151853
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.696294 0.636499
2 H 0.151853 0.181750
3 H 0.151853 0.181750
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 0.69629 0.63650
2 H 2 S 0.15185 0.18175
3 H 3 S 0.15185 0.18175
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2 3
1 0.5229620
2 0.0866661 0.0582075
3 0.0866661 0.0069793 0.0582075
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.696294 0.303706
0.636499 0.363501
2 H 0.151853 0.848147
0.181750 0.818250
3 H 0.151853 0.848147
0.181750 0.818250
-------------------------------
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
1 2 1.000 0.211 1 3 1.000 0.211
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.908 0.423 0.485
2 H 0.281 0.258 0.023
3 H 0.281 0.258 0.023
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.3197576
2 H 1.0 0.0540413
3 H 1.0 0.0540413
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
Input
!
! H3 2plus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 2plus
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 18.731137 0.214935 ( 0.033495)
1 S 2 2.825394 0.364571 ( 0.234727)
1 S 3 0.640122 0.415051 ( 0.813757)
2 S 4 0.161278 0.181381 ( 1.000000)
H
5 S 5 18.731137 0.214935 ( 0.033495)
5 S 6 2.825394 0.364571 ( 0.234727)
5 S 7 0.640122 0.415051 ( 0.813757)
6 S 8 0.161278 0.181381 ( 1.000000)
TOTAL NUMBER OF SHELLS = 6
TOTAL NUMBER OF BASIS FUNCTIONS = 6
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 2
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 1.3229431231
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 1.3229431231
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= 8387 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.211165659 -0.211165659 0.082125304 0.000000000
2 1 -0.238826281 -0.027660621 0.030501049 0.000000000
3 2 -0.241997206 -0.003170925 0.010977472 0.000000000
4 3 -0.242379988 -0.000382782 0.003859741 0.000000000
5 0 -0.242427115 -0.000047127 0.002070718 0.000000000
6 1 -0.242433788 -0.000006673 0.000010894 0.000000000
7 2 -0.242433788 0.000000000 0.000003250 0.000000000
8 3 -0.242433788 0.000000000 0.000000980 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.2424337880 AFTER 8 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.5654 -0.8000 -0.4292 0.1203 0.2531
AG BU AG AG BU
1 H 1 S 0.493207 0.000000 0.402108 -0.649317 0.000000
2 H 1 S 0.430475 0.000000 1.573537 1.044864 0.000000
3 H 2 S 0.216888 0.388991 -0.233523 -0.694531 -0.880978
4 H 2 S -0.024076 0.465276 -1.158349 0.244762 1.063024
5 H 3 S 0.216888 -0.388991 -0.233523 -0.694531 0.880978
6 H 3 S -0.024076 -0.465276 -1.158349 0.244762 -1.063024
6
0.3647
AG
1 H 1 S -1.101576
2 H 1 S 2.596889
3 H 2 S 0.562495
4 H 2 S -1.473378
5 H 3 S 0.562495
6 H 3 S -1.473378
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.5653769111
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.2424337880
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.2272921681
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -0.9043490450
TOTAL KINETIC ENERGY = 0.6619152569
VIRIAL RATIO (V/T) = 1.3662610666
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
1.000000
1 0.813844
2 0.093078
3 0.093078
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.813844 0.654798
2 H 0.093078 0.172601
3 H 0.093078 0.172601
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.42743 0.38424
2 H 1 S 0.38641 0.27056
3 H 2 S 0.10894 0.08907
4 H 2 S -0.01586 0.08353
5 H 3 S 0.10894 0.08907
6 H 3 S -0.01586 0.08353
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.7080904
2 0.0528767 0.0407450
3 0.0528767 -0.0005437 0.0407450
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.813844 0.186156 0.654798 0.345202
2 H 0.093078 0.906922 0.172601 0.827399
3 H 0.093078 0.906922 0.172601 0.827399
-------------------------------
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
1 2 1.000 0.152 1 3 1.000 0.152
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.965 0.303 0.662
2 H 0.177 0.169 0.009
3 H 0.177 0.169 0.009
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.3387307
2 H 1.0 0.0759724
3 H 1.0 0.0759724
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
Absorption
H3+, S0
!
! H3 plus S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS
ERROR
1 0 0 -1.189979188 -1.189979188 0.121209257 0.000000000
2 1 0 -1.195764362 -0.005785174 0.017147463 0.000000000
3 2 0 -1.195870588 -0.000106226 0.002347024 0.000000000
4 3 0 -1.195872556 -0.000001968 0.000319930 0.000000000
5 4 0 -1.195872592 -0.000000037 0.000043587 0.000000000
6 5 0 -1.195872593 -0.000000001 0.000005938 0.000000000
7 6 0 -1.195872593 0.000000000 0.000000809 0.000000000
-----------------
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 -1.1958725929 AFTER 7 ITERATIONS
------------
EIGENVECTORS
------------
1 2
3
-0.9742
-0.3372 0.2628
AG BU
AG
1 H 1 S 0.583362 0.000000
1.203119
2 H 2 S 0.342482 0.753737 -0.825168
3 H 3 S 0.342482 -0.753737 -0.825168
MO1
MO2
MO3
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0892028447
TWO ELECTRON ENERGY = 0.5703871288
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.1958725929
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5703871288
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1459689230
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.2526386712
TOTAL KINETIC ENERGY = 1.0567660783
VIRIAL RATIO (V/T) = 2.1316341596
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.077596
2 0.461202
3 0.461202
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 1.07760 1.03656
2 H 2 S 0.46120 0.48172
3 H 3 S 0.46120 0.48172
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.6806230
2 0.1984864 0.2345878
3 0.1984864 0.0281278 0.2345878
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 1.077596 -0.077596 1.036561
-0.036561
2 H 0.461202 0.538798
0.481720 0.518280
3 H 0.461202 0.538798
0.481720 0.518280
-------------------------------
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
1 2 1.000 0.497 1 3 1.000 0.497 2 3 2.000 0.213
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.994 0.994 0.000
2 H 0.710 0.710 0.000
3 H 0.710 0.710 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 ......
Basissatz: 31G
Input
!
! H3 plus, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus, S0
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY CONV= 1.00E-05
MEMORY REQUIRED FOR RHF STEP= 7833 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -1.185975441 -1.185975441 0.151621963 0.000000000
2 1 0 -1.197309728 -0.011334287 0.049167811 0.000000000
3 2 0 -1.197845908 -0.000536180 0.013019482 0.000000000
4 3 0 -1.197874948 -0.000029039 0.003263736 0.000000000
5 0 0 -1.197876582 -0.000001635 0.001096250 0.000000000
6 1 0 -1.197876681 -0.000000099 0.000025853 0.000000000
7 2 0 -1.197876682 0.000000000 0.000006010 0.000000000
8 3 0 -1.197876682 0.000000000 0.000001418 0.000000000
-----------------
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 -1.1978766815 AFTER 8 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-0.9763 -0.3762 -0.0243 0.5543 0.6496
AG BU AG AG BU
1 H 1 S 0.341745 0.000000 0.269511 -0.549991 0.000000
2 H 1 S 0.415256 0.000000 2.026597 0.831470 0.000000
3 H 2 S 0.221469 0.304732 -0.089585 -0.766717 -0.913551
4 H 2 S 0.073652 0.562835 -1.399332 0.334816 1.014751
5 H 3 S 0.221469 -0.304732 -0.089585 -0.766717 0.913551
6 H 3 S 0.073652 -0.562835 -1.399332 0.334816 -1.014751
6
0.8791
AG
1 H 1 S -1.244230
2 H 1 S 2.350750
3 H 2 S 0.505390
4 H 2 S -1.223701
5 H 3 S 0.505390
6 H 3 S -1.223701
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0889709844
TWO ELECTRON ENERGY = 0.5681511798
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.1978766815
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5681511798
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1123127675
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.2212184646
TOTAL KINETIC ENERGY = 1.0233417830
VIRIAL RATIO (V/T) = 2.1705538671
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.313455
2 0.343273
3 0.343273
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.53856 0.50792
2 H 1 S 0.77490 0.58246
3 H 2 S 0.23763 0.20470
4 H 2 S 0.10564 0.25012
5 H 3 S 0.23763 0.20470
6 H 3 S 0.10564 0.25012
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.9521312
2 0.1806617 0.1518974
3 0.1806617 0.0107136 0.1518974
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.313455 -0.313455 1.090378 -0.090378
2 H 0.343273 0.656727 0.454811 0.545189
3 H 0.343273 0.656727 0.454811 0.545189
-------------------------------
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
1 2 1.000 0.451 1 3 1.000 0.451 2 3 2.000 0.118
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.902 0.902 0.000
2 H 0.569 0.569 0.000
3 H 0.569 0.569 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 ......
T1
!
! H3 plus T1
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus T1
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2 MULT= 3
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= 8126 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -1.042077297 -1.042077297 0.037438296 0.000000000
2 1 -1.043446017 -0.001368720 0.013621524 0.000000000
3 2 -1.043615352 -0.000169335 0.004845675 0.000000000
4 3 -1.043636300 -0.000020948 0.001711033 0.000000000
5 0 -1.043638892 -0.000002591 0.000929753 0.000000000
6 1 -1.043639258 -0.000000366 0.000000013 0.000000000
7 2 -1.043639258 0.000000000 0.000000004 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -1.0436392575 AFTER 7 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------
------------
EIGENVECTORS
------------
1 2 3
-1.2063 -0.8237 0.0436
AG BU AG
1 H 1 S 0.572993 0.000000 1.208092
2 H 2 S 0.349566 0.753737 -0.822192
3 H 3 S 0.349566 -0.753737 -0.822192
MO1
MO2
MO3
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.7031684789
TWO ELECTRON ENERGY = 0.3365860982
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.0436392575
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3365860982
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1163985968
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.4568693754
TOTAL KINETIC ENERGY = 1.4132301179
VIRIAL RATIO (V/T) = 1.7384779338
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.000000 1.000000
1 0.527312 0.000000
2 0.236344 0.500000
3 0.236344 0.500000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.527312 0.509683
2 H 0.736344 0.745159
3 H 0.736344 0.745159
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.52731 0.50968
2 H 2 S 0.73634 0.74516
3 H 3 S 0.73634 0.74516
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.3283208
2 0.0994956 0.6903160
3 0.0994956 -0.0534676 0.6903160
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.527312 0.472688
0.509683 0.490317
2 H 0.736344 0.263656
0.745159 0.254841
3 H 0.736344 0.263656
0.745159 0.254841
Im Unterschied zum S0-Zustand ist im T1-Zustand
die Elektronendichte an den Endatomen am größten, da sich das zweite Elektron im
MO2 befindet, welches in der Mitte eine Knotenebene aufweist.
-------------------------------
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
1 2 1.000 0.249 1 3 1.000 0.249 2 3 2.000 0.139
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.777 0.499 0.278
2 H 0.930 0.388 0.542
3 H 0.930 0.388 0.542
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.2225611
2 H 1.0 0.3892425
3 H 1.0 0.3892425
---------------------
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 ......
Basissatz: 31G
!
! H3 plus T1
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus T1
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2 MULT= 3
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= 8387 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -1.038759508 -1.038759508 0.080079545 0.000000000
2 1 -1.053401545 -0.014642037 0.019762185 0.000000000
3 2 -1.054550803 -0.001149258 0.005579394 0.000000000
4 3 -1.054687231 -0.000136427 0.001855969 0.000000000
5 0 -1.054705774 -0.000018544 0.001046200 0.000000000
6 1 -1.054708834 -0.000003060 0.000013087 0.000000000
7 2 -1.054708834 0.000000000 0.000002977 0.000000000
8 3 -1.054708834 0.000000000 0.000000743 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -1.0547088341 AFTER 8 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.2197 -0.8251 -0.1422 0.4606 0.5865
AG BU AG AG BU
1 H 1 S 0.399552 0.000000 0.392281 -0.644134 0.000000
2 H 1 S 0.321185 0.000000 1.760515 0.977442 0.000000
3 H 2 S 0.257843 0.395183 -0.189681 -0.700176 -0.878218
4 H 2 S 0.074438 0.457782 -1.219621 0.285500 1.066273
5 H 3 S 0.257843 -0.395183 -0.189681 -0.700176 0.878218
6 H 3 S 0.074438 -0.457782 -1.219621 0.285500 -1.066273
6
0.7223
AG
1 H 1 S -1.145247
2 H 1 S 2.517723
3 H 2 S 0.554651
4 H 2 S -1.413710
5 H 3 S 0.554651
6 H 3 S -1.413710
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.7104953816
TWO ELECTRON ENERGY = 0.3328434244
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.0547088341
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3328434244
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.0358693295
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3800827820
TOTAL KINETIC ENERGY = 1.3253739479
VIRIAL RATIO (V/T) = 1.7957820778
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.000000 1.000000
1 0.612487 0.000000
2 0.193757 0.500000
3 0.193757 0.500000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.612487 0.535420
2 H 0.693757 0.732290
3 H 0.693757 0.732290
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.32080 0.28522
2 H 1 S 0.29168 0.25020
3 H 2 S 0.39759 0.39068
4 H 2 S 0.29617 0.34161
5 H 3 S 0.39759 0.39068
6 H 3 S 0.29617 0.34161
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.4317583
2 0.0903643 0.7012081
3 0.0903643 -0.0978158 0.7012081
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.612487 0.387513 0.535420 0.464580
2 H 0.693757 0.306243 0.732290 0.267710
3 H 0.693757 0.306243 0.732290 0.267710
-------------------------------
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
1 2 1.000 0.237 1 3 1.000 0.237 2 3 2.000 0.131
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.850 0.475 0.375
2 H 0.878 0.368 0.510
3 H 0.878 0.368 0.510
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.2426409
2 H 1.0 0.3217841
3 H 1.0 0.3217841
---------------------
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 ......
Mit CI; 31G
Input
!
! H3 2plus CI
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=1 NFZC=0 NDOC=0 NALP=1 NVAL=2 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 2plus CI
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------
-DRT- TABLE 1 0
TRANSFORMATION 1 0
ENERGY MATRIX 1 0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 0 0
LAGRANGIAN MATRIX 0 0
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 1 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 0 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 1
NVAL= 2
THE MAXIMUM ELECTRON EXCITATION WILL BE 1
SYMMETRIES FOR THE 0 CORE, 3 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
ALP VAL VAL
MOLECULAR CHARGE = 2
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 0
THE ELECTRONIC STATE IS 2-AG
THE DISTINCT ROW TABLE HAS 6 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 18
NUMBER OF INTEGRALS/GROUP = 18
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19725
ENERGY MATRIX BUFFER SIZE = 7500
MXMPRV .GT. MXGUES IN EDGUES IN GUGDGA.SRC
MXMPRV IS THE MAXIMUM NO. OF VECTORS TO SIMULTANEOUSLY IMPROVE
MXGUES IS THE MAXIMUM NUMBER OF INITIAL GUESS BASIS VECTORS
MXMPRV IS 3
MXGUES IS 2
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:34:32 LT 2-DEC-2002
100000 WORDS OF DYNAMIC MEMORY USED
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
STOP IN ABRT
Hier funktioniert CI mit einem 1-Elektronensystem nicht!!!
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19725
ENERGY MATRIX BUFFER SIZE = 7500
MXMPRV .GT. MXGUES IN EDGUES IN GUGDGA.SRC
MXMPRV IS THE MAXIMUM NO. OF VECTORS TO SIMULTANEOUSLY IMPROVE
MXGUES IS THE MAXIMUM NUMBER OF INITIAL GUESS BASIS VECTORS
MXMPRV IS 3
MXGUES IS 2
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:17:54 LT 16-DEC-2002
100000 WORDS OF DYNAMIC MEMORY USED
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
STOP IN ABRT
CI, S0; 31G
Input
!
! H3 plus CI, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=2 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=MOREAD NORB=3 $END
$DATA
H3 plus CI, S0
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END
Output
GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------
-DRT- TABLE 1 0
TRANSFORMATION 1 0
ENERGY MATRIX 1 0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 0 0
LAGRANGIAN MATRIX 0 0
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 2
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 3 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
DOC VAL VAL
MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
THE ELECTRONIC STATE IS 1-AG
THE DISTINCT ROW TABLE HAS 8 ROWS.
THE WAVEFUNCTION CONTAINS 4 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 18
NUMBER OF INTEGRALS/GROUP = 18
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19751
ENERGY MATRIX BUFFER SIZE = 7500
THE 4 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1958726 (CSF 1) -0.4617065 (CSF 2) -0.2629075 (CSF 3)
0.4336305 (CSF 4)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.231927399
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980261 200
2 -0.183401 020
4 -0.062720 002
STATE # 2 ENERGY = -0.582037375
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.166703 200
2 0.831361 020
3 0.510567 101
4 -0.142723 002
STATE # 3 ENERGY = -0.153320748
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 -0.486834 020
3 0.855450 101
4 0.170487 002
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.960912 EREF= -1.195873 E-E(REF)= 0.036055 E(Q)= 0.001467
GIVES A E(SD+Q) ESTIMATE OF -1.2333940197
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -1.2319273995
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 4
NUMBER OF 1E-LOOPS = 7
CI EIGENSTATE 1 TOTAL ENERGY = -1.2319273995
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3
1.9247 0.0673 0.0081
1 H 1 S -0.551414 0.000000 1.218092
2 H 2 S -0.364135 0.753737 -0.815845
3 H 3 S -0.364135 -0.753737 -0.815845
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0461068778
TWO ELECTRON ENERGY = 0.4912363552
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.2319273995
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4912363552
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1282354804
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3140560020
TOTAL KINETIC ENERGY = 1.0821286026
VIRIAL RATIO (V/T) = 2.1384297546
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3
1.924677 0.067272 0.008051
1 0.969144 0.000000 0.003997
2 0.477767 0.033636 0.002027
3 0.477767 0.033636 0.002027
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.97314 0.95083
2 H 2 S 0.51343 0.52458
3 H 3 S 0.51343 0.52458
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.5971588
2 0.1879912 0.2987787
3 0.1879912 0.0266595 0.2987787
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.973141 0.026859 0.950832 0.049168
2 H 0.513429 0.486571 0.524584 0.475416
3 H 0.513429 0.486571 0.524584 0.475416
---------------------
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 ......
!
! H3 plus CI, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=5 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus CI, S0
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG AG BU AG
DOC VAL VAL VAL VAL VAL
MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19969
ENERGY MATRIX BUFFER SIZE = 7500
THE 6 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1978767 (CSF 1) -0.5118187 (CSF 4) -0.5098118 (CSF 10)
-0.0061884 (CSF 7) 0.1798260 (CSF 13) 0.3045354 (CSF 5)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.234902729
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980833 200000
3 0.055536 010010
4 -0.167355 020000
STATE # 2 ENERGY = -0.652949426
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.147941 200000
3 -0.084967 010010
4 0.700527 020000
5 -0.077728 100001
7 0.143035 100100
10 0.668968 101000
STATE # 3 ENERGY = -0.437046561
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.074349 200000
4 -0.628272 020000
5 0.086361 100001
7 -0.066113 100100
10 0.717607 101000
11 -0.070469 001001
13 0.249118 002000
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.962033 EREF= -1.197877 E-E(REF)= 0.037026 E(Q)= 0.001461
GIVES A E(SD+Q) ESTIMATE OF -1.2363639797
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -1.2349027285
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 13
NUMBER OF 1E-LOOPS = 38
CI EIGENSTATE 1 TOTAL ENERGY = -1.2349027285
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4 5
1.9278 0.0625 0.0093 0.0003 0.0000
1 H 1 S -0.339264 0.000000 1.087231 -0.531911 0.000000
2 H 1 S -0.364082 0.000000 -0.078627 1.518270 0.000000
3 H 2 S -0.240549 0.510357 -0.252464 -0.720230 0.816684
4 H 2 S -0.093706 0.309327 -0.344871 -0.139831 -1.118400
5 H 3 S -0.240549 -0.510357 -0.252464 -0.720230 -0.816684
6 H 3 S -0.093706 -0.309327 -0.344871 -0.139831 1.118400
6
0.0000
1 H 1 S 0.678178
2 H 1 S -2.837784
3 H 2 S -0.509915
4 H 2 S 1.850901
5 H 3 S -0.509915
6 H 3 S 1.850901
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0509419076
TWO ELECTRON ENERGY = 0.4930960560
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.2349027285
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4930960560
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1414903247
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3254511456
TOTAL KINETIC ENERGY = 1.0905484171
VIRIAL RATIO (V/T) = 2.1323685489
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
1.927764 0.062532 0.009307 0.000319 0.000040
1 1.158739 0.000000 0.006374 0.000179 0.000000
2 0.384512 0.031266 0.001466 0.000070 0.000020
3 0.384512 0.031266 0.001466 0.000070 0.000020
6
0.000037
1 0.000006
2 0.000016
3 0.000016
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.51512 0.47790
2 H 1 S 0.65018 0.52699
3 H 2 S 0.27709 0.23952
4 H 2 S 0.14026 0.25804
5 H 3 S 0.27709 0.23952
6 H 3 S 0.14026 0.25804
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.8016449
2 0.1818268 0.2240541
3 0.1818268 0.0114698 0.2240541
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.165298 -0.165298 1.004889 -0.004889
2 H 0.417351 0.582649 0.497556 0.502444
3 H 0.417351 0.582649 0.497556 0.502444
---------------------
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 ......
Input
!
! H3 plus CI, S1
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=2 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=MOREAD NORB=3 $END
$DATA
H3 plus CI, S0
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END
Output
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19751
ENERGY MATRIX BUFFER SIZE = 7500
THE 4 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1958726 (CSF 1) -0.4617065 (CSF 2) -0.2629075 (CSF 3)
0.4336305 (CSF 4)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.231927399
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980261 200
2 -0.183401 020
4 -0.062720 002
STATE # 2 ENERGY = -0.582037375
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.166703 200
2 0.831361 020
3 0.510567 101
4 -0.142723 002
STATE # 3 ENERGY = -0.153320748
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 -0.486834 020
3 0.855450 101
4 0.170487 002
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.960912 EREF= -1.195873 E-E(REF)= 0.036055 E(Q)= 0.001467
GIVES A E(SD+Q) ESTIMATE OF -1.2333940197
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 1 0
NWORD= 0 IROOT= 2 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.5820373750
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 4
NUMBER OF 1E-LOOPS = 7
CI EIGENSTATE 1 TOTAL ENERGY = -1.2319273995
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3
1.9247 0.0673 0.0081
1 H 1 S -0.551414 0.000000 1.218092
2 H 2 S -0.364135 0.753737 -0.815845
3 H 3 S -0.364135 -0.753737 -0.815845
NUMBER OF 1E-LOOPS = 7
CI EIGENSTATE 2 TOTAL ENERGY = -0.5820373750
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3
1.3823 0.3277 0.2900
1 H 1 S 0.000000 -1.149331 0.683261
2 H 2 S 0.753737 0.168343 -0.877415
3 H 3 S -0.753737 0.168343 -0.877415
PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.3224038852
TWO ELECTRON ENERGY = 0.4174233872
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.5820373750
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4174233872
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.2304219761
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.4900554658
TOTAL KINETIC ENERGY = 1.9080180908
VIRIAL RATIO (V/T) = 1.3050481428
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3
1.382323 0.327676 0.290001
1 0.000000 0.369862 -0.037336
2 0.691161 -0.021093 0.163669
3 0.691161 -0.021093 0.163669
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.33253 0.32641
2 H 2 S 0.83374 0.83679
3 H 3 S 0.83374 0.83679
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.5682330
2 -0.1178534 1.0178701
3 -0.1178534 -0.0662799 1.0178701
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.332526 0.667474 0.326413 0.673587
2 H 0.833737 0.166263 0.836794 0.163206
3 H 0.833737 0.166263 0.836794 0.163206
---------------------
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 ......
Input
!
! H3 plus CI, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=TRANSITN COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT1 GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=2 $END
$TRANST IROOTS(1)=1,2 $END
$DATA
H3 plus CI, S0
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC1
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END
Output
------------------
TRANSITION MOMENTS
------------------
158 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 2
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 4 4
STATE ENERGIES -1.2319273995 -0.5820373750
TRANSITION ENERGY= 4.2761E+15 [1/SEC] = 142631.11 [1/CM] = 17.68 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.9293E-23 1/SEC; B= 2.0220E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
---- VELOCITY FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 4 4
STATE ENERGIES -1.2319273995 -0.5820373750
TRANSITION ENERGY= 4.2761E+15 [1/SEC] = 142631.11 [1/CM] = 17.68 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = 0.000000 0.000000 0.000000 0.000000 E/BOHR
OSCILLATOR STRENGTH IS 0.000000
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
...... DONE WITH TRANSITION MOMENTS ......
!
! H3 plus CI, S1
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=5 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus CI, S1
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19969
ENERGY MATRIX BUFFER SIZE = 7500
THE 6 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1978767 (CSF 1) -0.5118187 (CSF 4) -0.5098118 (CSF 10)
-0.0061884 (CSF 7) 0.1798260 (CSF 13) 0.3045354 (CSF 5)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.234902729
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980833 200000
3 0.055536 010010
4 -0.167355 020000
STATE # 2 ENERGY = -0.652949426
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.147941 200000
3 -0.084967 010010
4 0.700527 020000
5 -0.077728 100001
7 0.143035 100100
10 0.668968 101000
STATE # 3 ENERGY = -0.437046561
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.074349 200000
4 -0.628272 020000
5 0.086361 100001
7 -0.066113 100100
10 0.717607 101000
11 -0.070469 001001
13 0.249118 002000
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.962033 EREF= -1.197877 E-E(REF)= 0.037026 E(Q)= 0.001461
GIVES A E(SD+Q) ESTIMATE OF -1.2363639797
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 1 0
NWORD= 0 IROOT= 2 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.6529494262
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 13
NUMBER OF 1E-LOOPS = 38
CI EIGENSTATE 1 TOTAL ENERGY = -1.2349027285
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4 5
1.9278 0.0625 0.0093 0.0003 0.0000
1 H 1 S -0.339264 0.000000 1.087231 -0.531911 0.000000
2 H 1 S -0.364082 0.000000 -0.078627 1.518270 0.000000
3 H 2 S -0.240549 0.510357 -0.252464 -0.720230 0.816684
4 H 2 S -0.093706 0.309327 -0.344871 -0.139831 -1.118400
5 H 3 S -0.240549 -0.510357 -0.252464 -0.720230 -0.816684
6 H 3 S -0.093706 -0.309327 -0.344871 -0.139831 1.118400
6
0.0000
1 H 1 S 0.678178
2 H 1 S -2.837784
3 H 2 S -0.509915
4 H 2 S 1.850901
5 H 3 S -0.509915
6 H 3 S 1.850901
NUMBER OF 1E-LOOPS = 38
CI EIGENSTATE 2 TOTAL ENERGY = -0.6529494262
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4 5
0.9957 0.6063 0.3941 0.0034 0.0003
1 H 1 S 0.000000 0.429749 0.035942 1.360706 0.000000
2 H 1 S 0.000000 1.575968 1.078926 -2.530772 0.000000
3 H 2 S 0.380394 0.012391 -0.429640 -0.137752 0.884725
4 H 2 S 0.475606 -0.733725 -0.842138 1.020796 -1.058443
5 H 3 S -0.380394 0.012391 -0.429640 -0.137752 -0.884725
6 H 3 S -0.475606 -0.733725 -0.842138 1.020796 1.058443
6
0.0002
1 H 1 S -0.050279
2 H 1 S -0.666583
3 H 2 S -0.834642
4 H 2 S 1.132930
5 H 3 S -0.834642
6 H 3 S 1.132930
PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.3474325910
TWO ELECTRON ENERGY = 0.3715400418
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.6529494262
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3715400418
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7753189826
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.0808358177
TOTAL KINETIC ENERGY = 1.4278863915
VIRIAL RATIO (V/T) = 1.4572838778
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
0.995720 0.606316 0.394092 0.003385 0.000297
1 0.000000 0.961119 -0.220905 0.004009 0.000000
2 0.497860 -0.177402 0.307499 -0.000312 0.000148
3 0.497860 -0.177402 0.307499 -0.000312 0.000148
6
0.000191
1 -0.000040
2 0.000116
3 0.000116
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.22631 0.28941
2 H 1 S 0.51787 0.31932
3 H 2 S 0.34997 0.36488
4 H 2 S 0.27794 0.33075
5 H 3 S 0.34997 0.36488
6 H 3 S 0.27794 0.33075
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 2.6505876
2 -0.9532026 1.4690019
3 -0.9532026 0.1121095 1.4690019
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.744183 0.255817 0.608733 0.391267
2 H 0.627909 0.372091 0.695634 0.304366
3 H 0.627909 0.372091 0.695634 0.304366
---------------------
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 ......
Input
!
! H3 plus CI, Transition
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=TRANSITN COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT1 GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=5 $END
$TRANST IROOTS(1)=1,2 $END
$DATA
H3 plus CI, Transition
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
--- RHF ORBITALS --- GENERATED AT 12:53:53 LT 16-DEC-2002
H3 plus CI, S1
E(RHF)= -1.1978766815, E(NUC)= 1.3229431231, 8 ITERS
$VEC1
1 1 3.41744665E-01 4.15256178E-01 2.21469293E-01 7.36515105E-02 2.21469293E-01
1 2 7.36515105E-02
2 1 0.00000000E+00 0.00000000E+00 3.04731922E-01 5.62835247E-01-3.04731922E-01
2 2-5.62835247E-01
3 1 2.69511250E-01 2.02659684E+00-8.95854892E-02-1.39933226E+00-8.95854892E-02
3 2-1.39933226E+00
4 1-5.49991494E-01 8.31469735E-01-7.66716566E-01 3.34816083E-01-7.66716566E-01
4 2 3.34816083E-01
5 1 0.00000000E+00 0.00000000E+00-9.13551056E-01 1.01475090E+00 9.13551056E-01
5 2-1.01475090E+00
6 1-1.24423031E+00 2.35074959E+00 5.05389528E-01-1.22370145E+00 5.05389528E-01
6 2-1.22370145E+00
$END
Output
------------------
TRANSITION MOMENTS
------------------
517 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 2
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 13 13
STATE ENERGIES -1.2349027285 -0.6529494262
TRANSITION ENERGY= 3.8291E+15 [1/SEC] = 127721.06 [1/CM] = 15.84 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.1001E-22 1/SEC; B= 1.0576E-23 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
---- VELOCITY FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 13 13
STATE ENERGIES -1.2349027285 -0.6529494262
TRANSITION ENERGY= 3.8291E+15 [1/SEC] = 127721.06 [1/CM] = 15.84 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = 0.000000 0.000000 0.000000 0.000000 E/BOHR
OSCILLATOR STRENGTH IS 0.000000
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
...... DONE WITH TRANSITION MOMENTS ......
T1; 31G
Input
!
! H3 plus T1, CI
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1
RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=1 NFZC=0 NDOC=0
NALP=2 NVAL=1 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=MOREAD NORB=3 $END
$DATA
H3 plus T1
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END
Output
-----------------------
----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 1 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 0 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 2
NVAL= 1
THE MAXIMUM ELECTRON EXCITATION WILL BE 1
SYMMETRIES FOR THE 0 CORE, 3 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
ALP ALP VAL
MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 2
NUMBER OF BETA ELECTRONS = 0
THE ELECTRONIC STATE IS 3-BU
THE DISTINCT ROW TABLE HAS 6 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 18
NUMBER OF INTEGRALS/GROUP = 18
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
Funktioniert ebenfalls nicht!!!. Offensichtlich liegt es
an der Größe des Basissatzes.
Basissatz: 31G
!
! H3 plus CI, T1
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1
RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=0
NALP=2 NVAL=4 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus CI, T1
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 0 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 2
NVAL= 4
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
AG BU AG
ALP ALP
VAL VAL VAL VAL
MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 2
NUMBER OF BETA ELECTRONS = 0
THE ELECTRONIC STATE IS 3-BU
THE DISTINCT ROW TABLE HAS 14 ROWS.
THE WAVEFUNCTION CONTAINS 8 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 161
NUMBER OF INTEGRALS/GROUP = 161
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19837
ENERGY MATRIX BUFFER SIZE = 7500
THE 6 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.0547088 (CSF 1) -0.3326744 (CSF 7) 0.0202810 (CSF 2)
0.2298674 (CSF 5) 0.4524553 (CSF 3) 0.7414889 (CSF 8)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.055414566
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.999809
110000
STATE # 2 ENERGY = -0.344841893
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
3 -0.113152 010001
7 0.991515
011000
STATE # 3 ENERGY = -0.009737417
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- --------- ---------
-----
2 0.963972
100010
3 0.120174
010001
5 -0.211965
010100
7 0.065929
011000
8 -0.082311
001010
...... END OF CI-MATRIX DIAGONALIZATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS
-1.0554145662
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 8
NUMBER OF 1E-LOOPS = 19
CI EIGENSTATE 1 TOTAL ENERGY = -1.0554145662
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2
3 4
5
0.9996
0.9996 0.0004 0.0004
0.0000
1 H 1 S 0.400134 0.000000
0.914743 0.000000 0.540611
2 H 1 S 0.322223 0.000000
0.392687 0.000000 -1.030666
3 H 2 S 0.258500 -0.393890 -0.324808
-0.878799 0.742965
4 H 2 S 0.072912 -0.459351 -0.525446
1.065598 -0.225735
5 H 3 S 0.258500 0.393890 -0.324808
0.878799 0.742965
6 H 3 S 0.072912 0.459351 -0.525446
-1.065598 -0.225735
6
0.0000
1 H 1 S 0.866547
2 H 1 S -3.029289
3 H 2 S -0.419556
4 H 2 S 1.800205
5 H 3 S -0.419556
6 H 3 S 1.800205
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.7097903905
TWO ELECTRON ENERGY = 0.3314327012
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.0554145662
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3314327012
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.0350529010
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3806770767
TOTAL KINETIC ENERGY = 1.3252625105
VIRIAL RATIO (V/T) = 1.7963815152
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2 3
4 5
0.999621 0.999621
0.000379 0.000379 0.000000
1 0.613696 0.000000 0.000191
0.000000 0.000000
2 0.192962 0.499810 0.000094
0.000190 0.000000
3 0.192962 0.499810 0.000094
0.000190 0.000000
6
0.000000
1 0.000000
2 0.000000
3 0.000000
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 0.32148 0.28592
2 H 1 S 0.29240 0.25005
3 H 2 S 0.39695 0.39014
4 H 2 S 0.29610 0.34188
5 H 3 S 0.39695 0.39014
6 H 3 S 0.29610 0.34188
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2 3
1 0.4340756
2 0.0899058 0.7015406
3 0.0899058 -0.0983900 0.7015406
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.613887 0.386113
0.535971 0.464029
2 H 0.693056 0.306944
0.732014 0.267986
3 H 0.693056 0.306944
0.732014 0.267986
---------------------
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 ......
Jetzt funktioniert CI!
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