Kompletter Output-File für das lineare System H42+
1 ******************************************************
* GAMESS VERSION = 6 JUN 1999 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
* PC GAMESS version 6.2, build number 2068 *
* Compiled on Friday, 21-09-2001, 00:37:32 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2001 by Alex. A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran@classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
Pentium III/ Win32 PC GAMESS version running under Windows 9x
Running on Intel CPU: Brand ID 2, Family 6, Model 8, Stepping 6
CPU Features : CMOV, MMX, SSE
Data cache size : L1 16 KB, L2 256 KB
Operating system successfully passed SSE support test.
EXECUTION OF GAMESS BEGUN 15:44:57 LT 23-OCT-2002
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>!
INPUT CARD>! H4 2plus, Singulett
INPUT CARD>!
INPUT CARD> $CONTRL SCFTYP=RHF MULT=1 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
INPUT CARD> $SYSTEM TIMLIM=1000 MEMORY=5000000 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=6 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>H2 2plus, Singulett
INPUT CARD>DNH 2
INPUT CARD>
INPUT CARD>H 1.0 0.000 0.500 0.000
INPUT CARD>H 1.0 0.000 1.500 0.000
INPUT CARD> $END
INPUT CARD>
5000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 6 POLAR=NONE
NDFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
H2 2plus, Singulett
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 -0.9448629939 0.0000000000
H 1.0 0.0000000000 0.9448629939 0.0000000000
H 1.0 0.0000000000 -2.8345889816 0.0000000000
H 1.0 0.0000000000 2.8345889816 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H H H
1 H 0.0000000 1.0000000 * 1.0000000 * 2.0000000 *
2 H 1.0000000 * 0.0000000 2.0000000 * 1.0000000 *
3 H 1.0000000 * 2.0000000 * 0.0000000 3.0000000 *
4 H 2.0000000 * 1.0000000 * 3.0000000 * 0.0000000
* ... LESS THAN 3.000
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
2 S 1 35.523221 0.095030 ( 0.009164)
2 S 2 6.513144 0.143430 ( 0.049361)
2 S 3 1.822143 0.188385 ( 0.168538)
2 S 4 0.625955 0.185857 ( 0.370563)
2 S 5 0.243077 0.102760 ( 0.416492)
2 S 6 0.100112 0.016532 ( 0.130334)
H
4 S 7 35.523221 0.095030 ( 0.009164)
4 S 8 6.513144 0.143430 ( 0.049361)
4 S 9 1.822143 0.188385 ( 0.168538)
4 S 10 0.625955 0.185857 ( 0.370563)
4 S 11 0.243077 0.102760 ( 0.416492)
4 S 12 0.100112 0.016532 ( 0.130334)
TOTAL NUMBER OF SHELLS = 4
TOTAL NUMBER OF BASIS FUNCTIONS = 4
NUMBER OF ELECTRONS = 2
CHARGE OF MOLECULE = 2
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 4
THE NUCLEAR REPULSION ENERGY IS 2.2931014134
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 2 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 5000000 TIMLIM= 60000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=NXTVAL
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 2 AU = 0 B3U = 0 B3G = 0 B1G = 0
B1U = 0 B2U = 2 B2G = 0
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.44 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.44 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.06 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2712 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=AG 2=B2U 3=AG 4=B2U
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.11 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34403 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 5
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 5
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 2.2931014134
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= 7665 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -0.886209342 -0.886209342 0.078601298 0.000000000
2 1 0 -0.902363807 -0.016154465 0.013030548 0.000000000
3 2 0 -0.902806697 -0.000442890 0.002367174 0.000000000
4 3 0 -0.902821331 -0.000014634 0.000436865 0.000000000
5 4 0 -0.902821830 -0.000000499 0.000080857 0.000000000
6 5 0 -0.902821847 -0.000000017 0.000014973 0.000000000
7 6 0 -0.902821847 -0.000000001 0.000002773 0.000000000
8 7 0 -0.902821847 0.000000000 0.000000514 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 -0.9028218474 AFTER 8 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4
-1.3305 -0.8234 -0.4598 0.0595
AG B2U AG B2U
1 H 1 S 0.478444 0.363881 -0.464444 1.124185
2 H 2 S 0.478444 -0.363881 -0.464444 -1.124185
3 H 3 S 0.198502 0.539997 0.782267 -0.653179
4 H 4 S 0.198502 -0.539997 0.782267 0.653179
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.06 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.7 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 = -3.7307542637
TWO ELECTRON ENERGY = 0.5348310029
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.9028218474
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5348310029
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7330300452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -1.9050976290
TOTAL KINETIC ENERGY = 1.0022757815
VIRIAL RATIO (V/T) = 1.9007718874
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -2.6610924762
BARE H ENERGY= -3.7307542637
ELECTRONIC ENERGY = -3.1959233700
KINETIC ENERGY= 1.0022757815
N-N REPULSION= 2.2931014134
TOTAL ENERGY= -0.9028219566
SIGMA PART(1+2)= -3.1959233700
(K,V1,2)= 1.0022757815 -4.7330300452 0.5348308938
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -0.9028219566 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 0.802357
2 0.802357
3 0.197643
4 0.197643
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.80236 0.78338
2 H 2 S 0.80236 0.78338
3 H 3 S 0.19764 0.21662
4 H 4 S 0.19764 0.21662
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4578166
2 0.2274135 0.4578166
3 0.0943521 0.0227750 0.0788064
4 0.0227750 0.0943521 0.0017094 0.0788064
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.802357 0.197643 0.783380 0.216620
2 H 0.802357 0.197643 0.783380 0.216620
3 H 0.197643 0.802357 0.216620 0.783380
4 H 0.197643 0.802357 0.216620 0.783380
-------------------------------
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 0.644 1 3 1.000 0.159 1 4 2.000 0.159
2 3 2.000 0.159 2 4 1.000 0.159
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.961 0.961 0.000
2 H 0.961 0.961 0.000
3 H 0.356 0.356 0.000
4 H 0.356 0.356 0.000
---------------------
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 ......
CPU TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.06 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 15:44:58 LT 23-OCT-2002