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Si-Atom
Quintett
Input
!
! Si-Atom, Quintett
!
$CONTRL SCFTYP=ROHF MULT=5 ICHARG=0 RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Si-Atom, Quintett
C1
Si 14.0 0.00 0.00 0.00
$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
SI
1 S 1 4229.261737 3.425110 ( 0.009164)
1 S 2 775.430510 5.169583 ( 0.049361)
1 S 3 216.937513 6.789843 ( 0.168538)
1 S 4 74.523891 6.698747 ( 0.370563)
1 S 5 28.939808 3.703719 ( 0.416492)
1 S 6 11.919011 0.595866 ( 0.130334)
2 L 7 240.490485 -0.576821 ( -0.013253) 5.075341 ( 0.003760)
2 L 8 47.599343 -0.606921 ( -0.046992) 6.714983 ( 0.037679)
2 L 9 14.793840 -0.181635 ( -0.033785) 7.191719 ( 0.173897)
2 L 10 5.691724 0.657208 ( 0.250242) 5.238524 ( 0.418036)
2 L 11 2.471919 0.836158 ( 0.595117) 1.881479 ( 0.425860)
2 L 12 1.133062 0.188403 ( 0.240706) 0.169478 ( 0.101708)
3 L 13 7.400097 -0.025400 ( -0.007943) -0.124207 ( -0.007139)
3 L 14 1.981812 -0.084524 ( -0.071003) -0.061312 ( -0.018293)
3 L 15 0.743201 -0.101832 ( -0.178503) 0.074967 ( 0.076216)
3 L 16 0.332670 0.047161 ( 0.151064) 0.149277 ( 0.414510)
3 L 17 0.164622 0.135473 ( 0.735491) 0.073084 ( 0.488962)
3 L 18 0.084840 0.030929 ( 0.276059) 0.006911 ( 0.105882)
TOTAL NUMBER OF SHELLS = 3
TOTAL NUMBER OF BASIS FUNCTIONS = 9
NUMBER OF ELECTRONS = 14
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 5
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 1--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 5
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= 8792 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -287.739339930 -287.739339930 0.039720873 0.000000000
2 1 -287.762537175 -0.023197246 0.001154753 0.000000000
3 2 -287.762553669 -0.000016494 0.000029894 0.000000000
4 3 -287.762553681 -0.000000012 0.000000790 0.000000000
5 4 -287.762553681 0.000000000 0.000000021 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -287.7625536805 AFTER 5 ITERATIONS
--------------------
SPIN SZ = 2.000
S-SQUARED = 6.000
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-68.7114 -5.8815 -3.9359 -3.9359 -3.9359
A A A A A
1 SI 1 S 0.997395 -0.332840 0.000000 0.000000 0.000000
2 SI 1 S 0.008295 1.044912 0.000000 0.000000 0.000000
3 SI 1 X 0.000000 0.000000 0.170037 -0.056185 0.970388
4 SI 1 Y 0.000000 0.000000 0.650210 0.738841 -0.071155
5 SI 1 Z 0.000000 0.000000 0.722521 -0.651675 -0.164336
6 SI 1 S -0.000898 0.030111 0.000000 0.000000 0.000000
7 SI 1 X 0.000000 0.000000 0.009776 -0.003230 0.055792
8 SI 1 Y 0.000000 0.000000 0.037383 0.042479 -0.004091
9 SI 1 Z 0.000000 0.000000 0.041541 -0.037468 -0.009448
6 7 8 9
-0.3234 -0.0098 -0.0098 -0.0098
A A A A
1 SI 1 S 0.076364 0.000000 0.000000 0.000000
2 SI 1 S -0.261714 0.000000 0.000000 0.000000
3 SI 1 X 0.000000 -0.258829 -0.021009 0.055982
4 SI 1 Y 0.000000 -0.045529 -0.091983 -0.245019
5 SI 1 Z 0.000000 0.038762 -0.248326 0.086022
6 SI 1 S 1.023366 0.000000 0.000000 0.000000
7 SI 1 X 0.000000 0.994146 0.080693 -0.215022
8 SI 1 Y 0.000000 0.174873 0.353299 0.941101
9 SI 1 Z 0.000000 -0.148880 0.953803 -0.330403
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -400.7110250184
TWO ELECTRON ENERGY = 112.9484713379
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -287.7625536805
ELECTRON-ELECTRON POTENTIAL ENERGY = 112.9484713379
NUCLEUS-ELECTRON POTENTIAL ENERGY = -688.5394719389
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -575.5910006010
TOTAL KINETIC ENERGY = 287.8284469205
VIRIAL RATIO (V/T) = 1.9997710677
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000 2.000000
6 7 8 9
1.000000 1.000000 1.000000 1.000000
1 1.000000 1.000000 1.000000 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 SI 4.000000 4.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 SI 1 S 1.99992 1.99918
2 SI 1 S 1.99278 1.98095
3 SI 1 X 1.98525 1.97485
4 SI 1 Y 1.98525 1.97485
5 SI 1 Z 1.98525 1.97485
6 SI 1 S 1.00731 1.01986
7 SI 1 X 1.01475 1.02515
8 SI 1 Y 1.01475 1.02515
9 SI 1 Z 1.01475 1.02515
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 14.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 SI 14.000000 0.000000 14.000000 0.000000
-------------------------------
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 SI 4.000 0.000 4.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 SI 14.0 3.7393486
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......