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GU: Eigenvalues of overlap
Dear Netters,
I am trying to optimize a substituted benzene compound with the basis
6-31G++(d,p). I have previously optimized at MIDI,
3-21g(d,p). Now I want to do this at 6-31g++(d,p) since some of the compounds
are anions. I receive the messages that 4 of the eigenvalues of the overlap are
below some threshhold. I think that this is a problem. My question is, is that
a problem? Is it perculiar to this particular basis? If it is not a problem
then how do I go about it?
2. I have tried the last 6 weeks to get these similar compounds to optimize but
repeatedly I receive the message that the wave function is not converged.
Could you please give me insight as to what is going on here.
I am a graduate student at the Johns Hopkins Medical School. Below is some of
the output.
Thank you.
Christian S. Parry
parry@cthulu.med.jhu.edu
410-955-8715
===============================================================================
Tue Feb 27 11:20:01 EST 1996
********** HEWLETT-PACKARD (HP-UX) VERSION ***********
EXECUTION OF GAMESS BEGUN 27. 2.1996 AT 11:20: 2
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! Calculating optimization from 3-21dp eqm geometry
INPUT CARD> $CONTRL COORD=unique MPLEVL= 0 NOSYM=1 MULT=1 ICHARG= 0
INPUT CARD> SCFTYP=RHF ECP=none RUNTYP=optimize EXETYP=run
INPUT CARD> MOLPLT=.TRUE. PLTORB= .TRUE. AIMPAC=.true. $END
INPUT CARD> $SYSTEM MEMORY=12000000 TIMLIM=100000 $END
INPUT CARD> $FORCE MeTHOD = analytic $END
INPUT CARD> $BASIS
INPUT CARD> GBASIS=N31 NGAUSS=6
INPUT CARD> NDFUNC=1 NPFUNC=1
INPUT CARD> DIFFSP=.TRUE. DIFFS=.TRUE.
INPUT CARD> $END
INPUT CARD> $guess guess=huckel $end
INPUT CARD> $SCF DIRSCF=.true. diis=.true. damp=.true. rstrct=.t.
INPUT CARD> SOSCF=.false. NCONV=5 $END
INPUT CARD> $STATPT NSTEP=100 $END
INPUT CARD>
INPUT CARD>----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH -----
INPUT CARD> COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
INPUT CARD> $DATA
INPUT CARD> optimizing DATA FROM NSERCH= 33 --NP--- 3-21G**
INPUT CARD>c1
INPUT CARD> C 6.0 -.3487801550 1.7728755382 -.0162837703
INPUT CARD> H 1.0 -.6000193304 2.8102714993 -.0251757592
INPUT CARD> $END
INPUT CARD>--- OPTIMIZED RHF MO-S --- GENERATED AT 2. 1.1996 AT 16:21:30
12000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPLE
NDFUNC= 1 DIFFSP= T
NPFUNC= 1 DIFFS= T
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
TOTAL NUMBER OF SHELLS = 83
TOTAL NUMBER OF BASIS FUNCTIONS = 251
NUMBER OF ELECTRONS = 80
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 40
NUMBER OF OCCUPIED ORBITALS (BETA ) = 40
TOTAL NUMBER OF ATOMS = 18
THE NUCLEAR REPULSION ENERGY IS 600.7211135551
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 251
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 1 INTTYP=POPLE GEOM =INPUT
PLTORB= T MOLPLT= T RPAC = F
AIMPAC= T FRIEND=
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY=12000000 TIMLIM= 6000000.0 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
DAMPING IN EFFECT
RESTRICTION OF ORBITAL MIXING IN EFFECT
DIIS IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
..... DONE SETTING UP THE RUN .....
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= .3333
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 100 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02
1NSERCH= 0
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 357445 WORDS.
* * * WARNING * * *
4 EIGENVALUES OF THE OVERLAP ARE BELOW 1.0E-05 OF WHICH THE SMALLEST IS 1.00752E-06
THIS MAY INDICATE PARTIAL LINEAR DEPENDENCE OF YOUR BASIS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
40 ORBITALS ARE OCCUPIED ( 11 CORE ORBITALS).
12=A 13=A 14=A 15=A 16=A 17=A
18=A 19=A 20=A 21=A 22=A 23=A
24=A 25=A 26=A 27=A 28=A 29=A
30=A 31=A 32=A 33=A 34=A 35=A
36=A 37=A 38=A 39=A 40=A 41=A
42=A 43=A 44=A 45=A 46=A 47=A
48=A 49=A 50=A
...... END OF INITIAL ORBITAL SELECTION ......
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = .04 TOTAL CPU TIME = 40.0 ( .7 MIN) IS 88.98 PERCENT OF REAL TIME OF 45.0
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 600.7211135551
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=T SHIFT=F RSTRCT=T DIIS=T DEM=F SOSCF=F
DENSITY CONV= 2.00E-05
MEMORY REQUIRED FOR RHF STEP= 517963 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 29271 INTEGRALS, T= .78
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED
1 0 0 -546.309705321 -546.309705321 7.719066024 .622005396 .000000000 1.000000000 305292663 2075068
...... END OF RHF CALCULATION ......
STEP CPU TIME =41126.34 TOTAL CPU TIME = 41166.4 ( 686.1 MIN) IS 98.75 PERCENT OF REAL TIME OF 41686.0
-----------------
ENERGY COMPONENTS
-----------------
ONE ELECTRON ENERGY = -1919.8030430139 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2465.0593517033
TWO ELECTRON ENERGY = 1319.0819294588 ELECTRON-ELECTRON POTENTIAL ENERGY = 1319.0819294588
NUCLEAR REPULSION ENERGY = 600.7211135551 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 600.7211135551
------------------ ------------------
TOTAL ENERGY = .0000000000 TOTAL POTENTIAL ENERGY = -545.2563086893
TOTAL KINETIC ENERGY = 545.2563086893
WAVEFUNCTION NORMALIZATION = 1.0000000000 VIRIAL RATIO (V/T) = 1.0000000000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5 6 7 8 9 10
1 7042.1087192
2 69.3884031 2.9065375
3 3806.7094102 232.3385755************
4 198.5107418 -5.7701165************ 133.7021864
5 -37.2722173 .0819831 130.6982014 -18.3783363 5.2581633
6 796.0817429 -72.5206877************ 907.5758775 -92.28436789446.2703559
7 -449.2077426 9.82983865263.9089590-267.3815767 28.5804349************1569.1072112
8 8.1343623 -.1997438-165.2562990 4.7035384 -.0246794 56.2824856 -62.4882692 14.4465809
9 176.4976062 -2.4893454************ 89.7881081 -9.7180186 938.0435047-664.8101109 27.0473519 315.3135629
10 ************ -69.6813989************ 430.4850488 -4.84158152911.3103998************ 122.3633024 787.5681844************
11 -45.9744143 -.7349831-273.6188653 4.7397072 .0688959 -4.2271854 -30.0313588 2.4016095 13.6600331 289.4884666
12 -974.4643600 .46483872577.6386759 -78.6904354 2.2926016-677.2798645 375.5416149 -23.5982168-138.3290667************
13 ************-159.3838804************ 430.0655582 -3.90044375792.5549165-966.1868199 25.1725515 251.42228887434.9090550
14 -334.1953268 -4.3885155-442.5704692 5.3797998 .2544115 74.3809775 -12.9007603 .4642059 3.2028211 262.1671508
15 83.3071458 .4581718 278.6566210 -1.9331900 -.3213121 145.0480059 7.8626900 -1.4042012 -5.6473289-542.6146070
16 -103.1922759 -.7511052-187.3622670 1.3645523 .1715704 -59.0912830 -6.2038994 .9568295 3.1028926 294.4040551
17 222.2645099 1.6267104 260.6542106 -1.7070694 -.2152953 33.5051243 6.7939953 -.7185778 -2.1727640-328.5809437
18 -47.7032563 -.3694344 -59.4884450 .4122310 .0527108 -8.3109840 -1.3273529 .1158074 .5343713 72.9091940
11 12 13 14 15 16 17 18
11 7.4659047
12 -31.67184711019.4242421
13 76.6386184-371.5015997************
14 3.5191614 58.0799799 377.5256811 21.0788909
15 -13.0653822 -33.5697656 11.2201642 -5.6669462 101.0965119
16 7.3531407 28.2592757 43.7530846 7.4081764 -31.2530609 19.1492290
17 -6.8903473 -88.0105807-112.2745337 -16.3004795 21.1153973 -21.5074836 39.5978064
18 1.5306291 17.6508215 28.0178221 3.3994608 -6.7510650 4.3194847 -6.3496623 2.1959291
1 ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 27. 2.1996 AT 22:55: 6