Ceilidh ... strange problem with IFRZAT

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strange problem with IFRZAT

Hello!

I've tried to optimize my cluster and I've got not that minimum that I wanted to obtain. Then I decide to freeze a part of the cluster. And I've got "EXECUTION OF FIREFLY TERMINATED ABNORMALLY" without any errors in log (I've read it several times!). Just in case I tried to exclude this key from $ZMAT and of course there was no problem. First I set IFRZAT(1)=1,2,3,4,5,6,7 but it seems that atoms numbers' order here doesn't matter.
What's wrong?
Here's my input:

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=PBE0 NZVAR=63 MAXIT=300
COORD=UNIQUE ECP=READ $END
$SYSTEM TIMLIM=10000 MWORDS=400 $END
$SCF DAMP=.t. SHIFT=.t. DIRSCF=.t. $END
$STATPT HESS=CALC NSTEP=300 HSSEND=.t. METHOD=GDIIS PURIFY=.t. NOREG=5 $END
$FORCE METHOD=NUMERIC PURIFY=.t. PRTIFC=.t. NVIB=2 $END
$FMM METHOD=FULLDRCT NEARJ=2 LEX=3 $END
$P2P P2P=.t. DLB=.t. $END
$SMP CSMTX=.t. CALL64=.t. $END
$ZMAT DLC=.t. AUTO=.t. IFRZAT(1)=1,4,6,3,5,7,2 $END
$DATA
Pt4Al3H5O7Cl4
C1
ALUMINUM 13.0 2.977259549 -0.469877531 -2.859997430
N31 6

ALUMINUM 13.0 2.977259549 -0.469877531 2.859997430
N31 6

ALUMINUM 13.0 2.977259549 -0.469877531 0.000000000
N31 6

OXYGEN 8.0 2.498805383 -1.623040017 -1.429998714
N31 6

OXYGEN 8.0 2.498805383 -1.623040017 1.429998714
N31 6

OXYGEN 8.0 3.455713716 0.683284957 -1.429998714
N31 6

OXYGEN 8.0 3.455713716 0.683284957 1.429998714
N31 6

PLATINUM 78.0 4.822035827 -1.596020132 1.549558401
S 3
1 2.5470000 -1.4739175
2 1.6140000 1.9115719
3 0.5167000 0.3922319
S 4
1 2.5470000 1.4388166
2 1.6140000 -2.0911821
3 0.5167000 -1.0921315
4 0.2651000 1.3426596
S 1
1 0.0580000 1.0000000
P 3
1 2.9110000 -0.5247438
2 1.8360000 0.9671884
3 0.5982000 0.5438632
P 2
1 0.6048000 -0.1061438
2 0.0996000 1.0383102
P 1
1 0.0290000 1.0000000
D 2
1 1.2430000 0.5598150
2 0.4271000 0.5511090
D 1
1 0.1370000 1.0000000

PLATINUM 78.0 4.768481248 -1.442245942 -1.646296009
S 3
1 2.5470000 -1.4739175
2 1.6140000 1.9115719
3 0.5167000 0.3922319
S 4
1 2.5470000 1.4388166
2 1.6140000 -2.0911821
3 0.5167000 -1.0921315
4 0.2651000 1.3426596
S 1
1 0.0580000 1.0000000
P 3
1 2.9110000 -0.5247438
2 1.8360000 0.9671884
3 0.5982000 0.5438632
P 2
1 0.6048000 -0.1061438
2 0.0996000 1.0383102
P 1
1 0.0290000 1.0000000
D 2
1 1.2430000 0.5598150
2 0.4271000 0.5511090
D 1
1 0.1370000 1.0000000

PLATINUM 78.0 5.065464713 -3.548985178 -0.130883270
S 3
1 2.5470000 -1.4739175
2 1.6140000 1.9115719
3 0.5167000 0.3922319
S 4
1 2.5470000 1.4388166
2 1.6140000 -2.0911821
3 0.5167000 -1.0921315
4 0.2651000 1.3426596
S 1
1 0.0580000 1.0000000
P 3
1 2.9110000 -0.5247438
2 1.8360000 0.9671884
3 0.5982000 0.5438632
P 2
1 0.6048000 -0.1061438
2 0.0996000 1.0383102
P 1
1 0.0290000 1.0000000
D 2
1 1.2430000 0.5598150
2 0.4271000 0.5511090
D 1
1 0.1370000 1.0000000

PLATINUM 78.0 6.442820892 -0.517838576 -0.068112003
S 3
1 2.5470000 -1.4739175
2 1.6140000 1.9115719
3 0.5167000 0.3922319
S 4
1 2.5470000 1.4388166
2 1.6140000 -2.0911821
3 0.5167000 -1.0921315
4 0.2651000 1.3426596
S 1
1 0.0580000 1.0000000
P 3
1 2.9110000 -0.5247438
2 1.8360000 0.9671884
3 0.5982000 0.5438632
P 2
1 0.6048000 -0.1061438
2 0.0996000 1.0383102
P 1
1 0.0290000 1.0000000
D 2
1 1.2430000 0.5598150
2 0.4271000 0.5511090
D 1
1 0.1370000 1.0000000

HYDROGEN 1.0 4.274635804 1.117679769 1.679533805
N31 6

HYDROGEN 1.0 1.728516747 -2.124108090 -1.707822765
N31 6

OXYGEN 8.0 1.793867712 0.912847993 0.007340558
N31 6

HYDROGEN 1.0 1.068464052 0.723243605 0.588131717
N31 6

OXYGEN 8.0 2.829807921 -0.497374786 -4.673806107
N31 6

HYDROGEN 1.0 2.803620445 -1.391417640 -4.989211017
N31 6

OXYGEN 8.0 2.847614228 -0.491702854 4.675242798
N31 6

HYDROGEN 1.0 2.824490148 -1.384755038 4.993679194
N31 6

CHLORINE 17.0 5.292788745 -1.356327376 -4.181216056
N31 6

CHLORINE 17.0 5.821865865 -1.912935211 3.917681017
N31 6

CHLORINE 17.0 5.406796059 -6.113877004 -0.244561915
N31 6

CHLORINE 17.0 8.656697667 0.826344983 -0.072604598
N31 6

$END
$ECP
AL-ECP NONE
AL-ECP
AL-ECP
O-ECP NONE
O-ECP
O-ECP
O-ECP
PT-ECP GEN 60 4
5 ----- g potential -----
-0.1619268 1 728.9394056
-1320.2873852 2 320.6567800
-298.3178135 2 52.8680174
-87.5837065 2 12.0280128
-8.1493274 2 3.5238913
6 ----- s-g potential -----
2.7334218 0 409.4437358
59.7024329 1 274.5419231
891.4589550 2 127.5658570
368.4467656 2 32.9036631
238.0263090 2 5.0593880
-107.0556454 2 4.1506556
4 ----- p-g potential -----
1.8878568 0 466.1728892
76.0138629 1 120.7888259
343.5511116 2 36.4118791
119.4911786 2 5.6985408
5 ----- d-g potential -----
2.9343678 0 249.5650763
59.3306571 1 126.6678585
452.4445194 2 63.1430586
210.4769479 2 17.9059470
58.6254112 2 4.2239373
5 ----- f-g potential -----
3.9534253 0 121.8158799
53.8555182 1 60.8757030
247.4305133 2 31.4767147
127.8187976 2 9.8811751
15.3772046 2 2.7319874
PT-ECP
PT-ECP
PT-ECP
H-ECP NONE
H-ECP
O-ECP
H-ECP
O-ECP
H-ECP
O-ECP
H-ECP
CL-ECP NONE
CL-ECP
CL-ECP
CL-ECP
$END

Thu Jun 23 '11 4:34pm

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