Ceilidh ... Converging issue on Calculating an Sb containing Ni Complex

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Converging issue on Calculating an Sb containing Ni Complex

Hi,

I have been doing a geometry optimization on an Sb containing Ni complex using different Basis set and Functionals (PB86 or MPW1PW91). But none of them seems to work. The calculation always terminate during the geometry search. There is not error popping up in the output file. I have attached the input to this thread. Could anyone help me?

Thanks,
Sam

lt_nisbipr3
$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE D5=.TRUE. $END
$CONTRL MAXIT=650 ICHARG=0 MULT=1 DFTTYP=MPW1PW91 $END
$STATPT NSTEP=250 OPTTOL=0.0005 $END
$SYSTEM TIMLIM=4800 MEMORY=80000000 AOINTS=DIST $END
$P2P P2P=.T. DLB=.T. MXBUF=2048 $END
$GUESS GUESS=HUCKEL $END
$smp call64=.t. httfix=.f. httpar=.t. smppar=.t. $end
$DATA
UHF//lt_nisbipr3
C1
C 6.0 -0.90916038 -0.25505167 10.23213577
N31 6

H 1.0 -1.21826756 0.66927731 10.73050213
N31 6

C 6.0 -1.46018362 -0.26345375 8.79098034
N31 6

H 1.0 -1.15115952 -1.16465604 8.24858952
N31 6

H 1.0 -1.12820268 0.61625075 8.23258495
N31 6

H 1.0 -2.55758643 -0.25421536 8.82816696
N31 6

C 6.0 -1.41723204 -1.46878803 11.03744602
N31 6

H 1.0 -2.51525402 -1.46171021 11.03894329
N31 6

H 1.0 -1.08171177 -1.44082284 12.07872295
N31 6

H 1.0 -1.09154761 -2.41508961 10.58891010
N31 6

C 6.0 1.86883974 -1.38859296 11.92976284
N31 6

H 1.0 1.19824183 -2.25505781 11.88829422
N31 6

C 6.0 1.62774587 -0.62522686 13.25242424
N31 6

H 1.0 1.83752608 -1.28769767 14.10239697
N31 6

H 1.0 0.59994596 -0.25939015 13.33807087
N31 6

H 1.0 2.28808284 0.24533381 13.32491207
N31 6

C 6.0 3.33250213 -1.87665224 11.84269142
N31 6

H 1.0 4.02904320 -1.03403199 11.82970524
N31 6

H 1.0 3.50992608 -2.49070144 10.95400620
N31 6

H 1.0 3.56033182 -2.49010229 12.72481251
N31 6

C 6.0 1.92602074 -1.17758226 8.43903923
N31 6

H 1.0 1.33216381 -0.71167421 7.64504433
N31 6

C 6.0 1.60289776 -2.68533278 8.50664997
N31 6

H 1.0 1.88019490 -3.16546798 7.55870104
N31 6

H 1.0 0.53475147 -2.86293864 8.67451382
N31 6

H 1.0 2.16490960 -3.17879820 9.30689621
N31 6

C 6.0 3.41872883 -0.91310358 8.14682484
N31 6

H 1.0 4.06175423 -1.29838896 8.94521236
N31 6

H 1.0 3.60929799 0.15950280 8.03362846
N31 6

H 1.0 3.70331740 -1.40993714 7.21007919
N31 6

C 6.0 2.01897025 6.20877361 9.41333294
N31 6

H 1.0 1.82822227 5.89112759 8.38309956
N31 6

C 6.0 0.67302120 6.36351156 10.14572811
N31 6

H 1.0 0.82066876 6.61556339 11.20204830
N31 6

H 1.0 0.08354636 5.44521666 10.09743500
N31 6

H 1.0 0.09951362 7.17476702 9.67762089
N31 6

C 6.0 2.81318092 7.53417683 9.41798115
N31 6

H 1.0 2.21163893 8.31558990 8.93478775
N31 6

H 1.0 3.76143026 7.45772076 8.87435341
N31 6

H 1.0 3.02313614 7.86509418 10.44146347
N31 6

C 6.0 3.89204764 5.33464527 12.19430637
N31 6

H 1.0 3.05126691 5.95177460 12.53446579
N31 6

C 6.0 4.09216833 4.17817259 13.19857883
N31 6

H 1.0 4.88055563 3.49258161 12.86941910
N31 6

H 1.0 3.16898727 3.60483956 13.32773495
N31 6

H 1.0 4.38213682 4.59079409 14.17380142
N31 6

C 6.0 5.16170788 6.20729351 12.09059429
N31 6

H 1.0 5.41868496 6.59554148 13.08519077
N31 6

H 1.0 5.02416086 7.06189442 11.42002296
N31 6

H 1.0 6.01510048 5.61917162 11.73334885
N31 6

C 6.0 4.99724770 4.64992046 8.93773270
N31 6

H 1.0 5.57599592 5.52316236 9.26315212
N31 6

C 6.0 4.58518600 4.83364964 7.45923853
N31 6

H 1.0 5.48677444 4.84939861 6.83229780
N31 6

H 1.0 4.04400778 5.77054977 7.29377317
N31 6

H 1.0 3.94784069 4.00802660 7.12756634
N31 6

C 6.0 5.86446905 3.38225484 9.09459305
N31 6

H 1.0 5.31455755 2.50035191 8.74800110
N31 6

H 1.0 6.16665363 3.20153546 10.13085938
N31 6

H 1.0 6.76965904 3.48016119 8.48135853
N31 6

C 6.0 3.63345265 1.66190565 10.85428429
N31 6

I 53.0 1.14637661 2.68509769 7.81515360
S 5
1 444750.0000000 0.0008900
2 66127.0000000 0.0069400
3 14815.0000000 0.0360900
4 4144.9000000 0.1356800
5 1361.2000000 0.3387800
S 2
1 508.4400000 0.4365900
2 209.5900000 0.1837500
S 1
1 81.9590000 1.0000000
S 1
1 36.8050000 1.0000000
S 1
1 13.4950000 1.0000000
S 1
1 6.8859000 1.0000000
S 1
1 2.5520000 1.0000000
S 1
1 1.2088000 1.0000000
S 1
1 0.2734000 1.0000000
S 1
1 0.1009000 1.0000000
P 4
1 2953.6000000 0.0122100
2 712.6100000 0.0858700
3 236.7100000 0.2949300
4 92.6310000 0.4784900
P 1
1 39.7320000 1.0000000
P 1
1 17.2730000 1.0000000
P 1
1 7.9570000 1.0000000
P 1
1 3.1529000 1.0000000
P 1
1 1.3328000 1.0000000
P 1
1 0.4947000 1.0000000
P 1
1 0.2160000 1.0000000
P 1
1 0.0829300 1.0000000
D 3
1 261.9500000 0.0314400
2 76.7340000 0.1902800
3 27.5510000 0.4724700
D 1
1 10.6060000 1.0000000
D 1
1 3.4217000 1.0000000
D 1
1 1.1370000 1.0000000

I 53.0 0.26629323 3.03659177 12.16227818
S 5
1 444750.0000000 0.0008900
2 66127.0000000 0.0069400
3 14815.0000000 0.0360900
4 4144.9000000 0.1356800
5 1361.2000000 0.3387800
S 2
1 508.4400000 0.4365900
2 209.5900000 0.1837500
S 1
1 81.9590000 1.0000000
S 1
1 36.8050000 1.0000000
S 1
1 13.4950000 1.0000000
S 1
1 6.8859000 1.0000000
S 1
1 2.5520000 1.0000000
S 1
1 1.2088000 1.0000000
S 1
1 0.2734000 1.0000000
S 1
1 0.1009000 1.0000000
P 4
1 2953.6000000 0.0122100
2 712.6100000 0.0858700
3 236.7100000 0.2949300
4 92.6310000 0.4784900
P 1
1 39.7320000 1.0000000
P 1
1 17.2730000 1.0000000
P 1
1 7.9570000 1.0000000
P 1
1 3.1529000 1.0000000
P 1
1 1.3328000 1.0000000
P 1
1 0.4947000 1.0000000
P 1
1 0.2160000 1.0000000
P 1
1 0.0829300 1.0000000
D 3
1 261.9500000 0.0314400
2 76.7340000 0.1902800
3 27.5510000 0.4724700
D 1
1 10.6060000 1.0000000
D 1
1 3.4217000 1.0000000
D 1
1 1.1370000 1.0000000

Ni 28.0 2.18749094 2.25863576 10.34891510
N31 6

Sb 51.0 1.28431761 -0.11133572 10.24202442
N21 3

Sb 51.0 3.22588301 4.57633352 10.23718452
N21 3

O 8.0 4.64793825 1.24474132 11.29059887
N31 6

$END

Thu Jul 27 '17 10:52pm

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