Na-Atom

Input

!
! Na-Atom
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Na-Atom
C1
Na 11.0 0.00000 0.00000 0.00000
$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

NA

1 S 1 2600.756771 2.378487 ( 0.009164)
1 S 2 476.845907 3.589896 ( 0.049361)
1 S 3 133.404301 4.715048 ( 0.168538)
1 S 4 45.827978 4.651788 ( 0.370563)
1 S 5 17.796345 2.571961 ( 0.416492)
1 S 6 7.329518 0.413785 ( 0.130334)

2 L 7 124.842404 -0.352768 ( -0.013253) 2.236380 ( 0.003760)
2 L 8 24.709570 -0.371176 ( -0.046992) 2.958865 ( 0.037679)
2 L 9 7.679716 -0.111083 ( -0.033785) 3.168932 ( 0.173897)
2 L 10 2.954664 0.401930 ( 0.250242) 2.308284 ( 0.418036)
2 L 11 1.283212 0.511372 ( 0.595117) 0.829048 ( 0.425860)
2 L 12 0.588190 0.115222 ( 0.240706) 0.074678 ( 0.101708)

3 L 13 4.509670 -0.017519 ( -0.007943) -0.066878 ( -0.007139)
3 L 14 1.207730 -0.058299 ( -0.071003) -0.033013 ( -0.018293)
3 L 15 0.452912 -0.070237 ( -0.178503) 0.040365 ( 0.076216)
3 L 16 0.202732 0.032528 ( 0.151064) 0.080376 ( 0.414510)
3 L 17 0.100322 0.093440 ( 0.735491) 0.039351 ( 0.488962)
3 L 18 0.051702 0.021333 ( 0.276059) 0.003721 ( 0.105882)

TOTAL NUMBER OF SHELLS = 3
TOTAL NUMBER OF BASIS FUNCTIONS = 9
NUMBER OF ELECTRONS = 11
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 6
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 1
--------------------
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= 8792 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -161.096659955 -161.096659955 0.206510690 0.000000000
2 1 -161.191745532 -0.095085577 0.024868155 0.000000000
3 2 -161.193404934 -0.001659402 0.004611872 0.000000000
4 3 -161.193456554 -0.000051620 0.000782260 0.000000000
5 0 -161.193458096 -0.000001542 0.000117212 0.000000000
6 1 -161.193458144 -0.000000048 0.000000014 0.000000000
7 2 -161.193458144 0.000000000 0.000000002 0.000000000

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -161.1934581442 AFTER 7 ITERATIONS

--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------

------------
EIGENVECTORS
------------

1 2 3 4 5
-40.3986 -2.6291 -1.2850 -1.2850 -1.2850
A A A A A
1 NA 1 S 0.996811 -0.292149 0.000000 0.000000 0.000000
2 NA 1 S 0.011451 1.025510 0.000000 0.000000 0.000000
3 NA 1 X 0.000000 0.000000 0.000000 0.947977 0.000000
4 NA 1 Y 0.000000 0.000000 0.000000 0.000000 0.947977
5 NA 1 Z 0.000000 0.000000 0.947977 0.000000 0.000000
6 NA 1 S -0.001695 0.050498 0.000000 0.000000 0.000000
7 NA 1 X 0.000000 0.000000 0.000000 0.163093 0.000000
8 NA 1 Y 0.000000 0.000000 0.000000 0.000000 0.163093
9 NA 1 Z 0.000000 0.000000 0.163093 0.000000 0.000000

6 7 8 9
0.0115 0.2594 0.2594 0.2594
A A A A
1 NA 1 S 0.083351 0.000000 0.000000 0.000000
2 NA 1 S -0.318199 0.000000 0.000000 0.000000
3 NA 1 X 0.000000 0.000000 0.000000 -0.404214
4 NA 1 Y 0.000000 0.000000 -0.404214 0.000000
5 NA 1 Z 0.000000 -0.404214 0.000000 0.000000
6 NA 1 S 1.031381 0.000000 0.000000 0.000000
7 NA 1 X 0.000000 0.000000 0.000000 1.017570
8 NA 1 Y 0.000000 0.000000 1.017570 0.000000
9 NA 1 Z 0.000000 1.017570 0.000000 0.000000
...... END OF ROHF CALCULATION ......

CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%


-------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -228.3422095268
TWO ELECTRON ENERGY = 67.1487513827
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -161.1934581442

ELECTRON-ELECTRON POTENTIAL ENERGY = 67.1487513827
NUCLEUS-ELECTRON POTENTIAL ENERGY = -389.7810496305
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -322.6322982479
TOTAL KINETIC ENERGY = 161.4388401037
VIRIAL RATIO (V/T) = 1.9984800315

---------------------------------------
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
      1.000000

 1    1.000000

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
 ATOM    MULL.POP.   LOW.POP.
 1 NA    1.000000    1.000000

----- POPULATIONS IN EACH AO -----
             MULLIKEN   LOWDIN
 1 NA 1 S    1.99982    1.99895
 2 NA 1 S    1.98523    1.96951
 3 NA 1 X    1.87206    1.84620
 4 NA 1 Y    1.87206    1.84620
 5 NA 1 Z    1.87206    1.84620
 6 NA 1 S    1.01495    1.03153
 7 NA 1 X    0.12794    0.15380
 8 NA 1 Y    0.12794    0.15380
 9 NA 1 Z    0.12794    0.15380

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

           1
 1    11.0000000

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 NA 11.000000 0.000000 11.000000 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 NA    1.000    0.000    1.000

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

 1 NA 11.0    2.1514743    Was soll das bedeuten?