Ceilidh ... "SCF IS UNCONVERGED, TERMINATED NORMALLY"

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"SCF IS UNCONVERGED, TERMINATED NORMALLY"

Dear Firefly user,
I was trying to perform ROHF calculation with diffuse function and INTTYP=pople, here is the short version of the input.

SCFTYP=ROHF, INTTYP=POPLE, GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.T.

the output file was written something like this:
NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 -2115.850844955 -2115.850844955************** 0.339340691 0.000000000 1.000000000 -1 -1
2 1 -2091.073013941 24.777831014************** 0.106404978 12.935170593 1.000000000 -1 -1
...
30 29 -2095.277689998 0.954522423************** 0.142217349 11.252264981 1.000000000 -1 -1

SCF IS UNCONVERGED, TOO MANY ITERATIONS

......

FINAL ENERGY IS 0.0000000000 AFTER 30 ITERATIONS

--------------------
SPIN SZ = 0.000
S-SQUARED = 0.000
--------------------

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

1 2 3 4 5
-15.5064 -15.6178 -15.5769 -15.6042 -15.3644
A A A A A

......

19417527 WORDS OF DYNAMIC MEMORY USED
32308798 BYTES OF HEAP MEMORY USED, 125655 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED NORMALLY 11:08:42 3-JUN-2014

but, it claimed by the last line that the calculation was performed normally.
I want to know why it was "terminated normally" with unconverged scf?

Best regards,

Sat Jun 7 '14 3:36pm

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