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su571

应助: (幼儿园)
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虫号: 451132

[交流] 【求助】奇怪的终止?

用b3lyp计算AlHf, Al采用6-311++g(2df), Hf采用自定义基组
最后的输出文件如下:
**** Warning!!: The largest beta MO coefficient is  0.17053013D+02

Estimate disk for full transformation 91413416 words.
Semi-Direct transformation.
ModeAB=          2 MOrb=          96 LenV=    25796788
LASXX=    10646536 LTotXX= 10646536 LenRXX= 10646536
LTotAB= 21678336 MaxLAS= 34365936 LenRXY= 34365936
NonZer= 35888448 LenScr= 55876608 LnRSAI=          0
LnScr1=          0 LExtra=    2081704 Total= 102970784
MaxDsk= 262144000 SrtSym=          F ITran=          5
JobTyp=1 Pass  1:  I= 1 to  96.
ModeAB=          2 MOrb=          96 LenV=    25796788
LASXX=    10592833 LTotXX= 10592833 LenRXX= 34365936
LTotAB=          0 MaxLAS= 34365936 LenRXY=          0
NonZer= 35888448 LenScr= 55876608 LnRSAI=          0
LnScr1=          0 LExtra= 47094176 Total= 137336720
MaxDsk= 262144000 SrtSym=          F ITran=          5
JobTyp=2 Pass  1:  I= 1 to  96.
Spin components of T(2) and E(2):
   alpha-alpha T2 =    0.3528328015D-01 E2=    -0.5318761149D-01
   alpha-beta  T2 =    0.1441338891D+00 E2=    -0.2285102587D+00
   beta-beta T2 =    0.2139296031D-01 E2=    -0.4032703164D-01
ANorm= 0.1095814824D+01
E2=    -0.3220249018D+00 EUMP2=    -0.28948758554498D+03
(S**2,0)=  0.87682D+00          (S**2,1)=  0.83939D+00
E(PUHF)=    -0.28917108757D+03       E(PMP2)=    -0.28949232673D+03
Iterations= 200 Convergence= 0.100D-06
Iteration Nr. 1
**********************
writwa
这根本没说哪步错误啊
输入文件:
%mem=200mb
#ccsd(t,maxcyc=200)/genecp opt scf freq
int=ultrafine

AlHf

0 2
Al
Hf 1 r

r=2.21

Al 0
6-311++g(2df)
****
Hf 0
S 3 1.00
14.5924850 -0.7993444
11.5474910 1.5201548
4.9111940 -1.6453640
S 1 1.00
0.8085180 1.0
S 1 1.00
0.3502850 1.0
S 1 1.00
0.1012820 1.0
S 1 1.00
0.0393360 1.0
S 1 1.00
0.0100000 1.0
P 2 1.00
6.7265310 3.2662549
5.9599790 -4.2015628
P 2 1.00
1.3019580 0.3248424
0.6931360 0.7010145
P 1 1.00
0.2797590 1.0
P 1 1.00
0.0776950 1.0
P 1 1.00
0.0269520 1.0
D 4 1.00
3.7216410 -0.0591620
1.5841200 0.1495139
0.6335100 0.4373137
0.2305640 0.5887587
D 1 1.00
0.0749510 1.0
D 1 1.00
0.0250000 1.0
F 1 1.00
0.5570000 1.0
F 1 1.00
0.1630000 1.0
G 1 1.00
0.3520000 1.0
****

Hf 0
ECP60MWB,5,60
H-Komponente
1
2 1.000000 0.000000
S-H
2
2 14.769959 1499.284711
2 7.384979 40.282101
P-H
2
2 9.849490 397.733005
2 4.924745 19.316406
D-H
2
2 6.096756 101.329805
2 3.048378 5.873438
F-H
1
2 1.785770 10.046723
G-H
1
2 2.632400 -9.558244
难道是内存设置偏小?

[ Last edited by lei0736 on 2008-6-10 at 08:27 ]

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