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【求助成功】高斯计算出错已有9人参与
用GV建的输入文件
%mem=200MW
%nprocshared=4
# opt freq b3lyp/6-31g(d) geom=connectivity pop=reg
Title Card Required
0 2
C 0.36453800 0.10082900 -0.46893700
C 0.91081600 -1.26439700 -0.62301100
C 2.36229000 -1.33971500 -0.45295200
C 3.09569000 -0.18504900 -0.13507900
C 3.08204400 -2.55295300 -0.58913500
C 4.48670600 -0.20013400 0.04891300
C 5.15537100 -1.42139400 -0.09376700
C 4.46924400 -2.60399700 -0.41177000
H 5.02069700 0.72633600 0.29449200
H 5.02473100 -3.54541500 -0.51648900
O 2.51836400 1.05906100 0.02670700
O 0.18574100 -2.23506900 -0.86885700
O 6.51209300 -1.53375000 0.06707300
H 6.86721600 -0.65657300 0.27803600
O 2.35799300 -3.66691000 -0.90460700
H 2.96535200 -4.42317100 -0.94783400
C 1.51375900 3.42476400 0.83348000
C -0.41640100 3.07831600 -0.60443300
C 1.14870200 4.75450900 1.01752200
H 2.41950200 3.03438500 1.32338900
C -0.79076900 4.40668600 -0.43042200
H -1.03848500 2.41840800 -1.23798200
C -0.00546100 5.24583500 0.38288200
H 1.75644300 5.41458700 1.65178200
O -0.42912300 6.54514300 0.51511300
H 0.19819400 7.00838700 1.08950500
C 0.73615000 2.57117800 0.02603000
C 1.14499000 1.18595800 -0.16396100
O -0.97655200 0.22398700 -0.77392200
C -1.86885700 0.26731500 0.37646700
C -3.27385700 0.48509000 -0.25002100
N -1.74947800 -0.88283600 1.23358800
C -3.71311900 -0.82925900 -0.90624400
C -2.46411200 -2.06988600 0.91136000
C -3.82029300 -1.90219900 0.18611500
H -2.95987800 -1.13706700 -1.68415000
H -4.61940300 -1.61004500 0.92398600
H -3.99846000 0.77581800 0.56184300
H -1.58811700 1.17200100 0.99518300
O -3.17529100 1.54339100 -1.17970200
H -3.96390000 1.49199500 -1.73816600
O -4.98459100 -0.60075100 -1.49678700
H -5.08194700 -1.24979000 -2.20342700
O -4.13683700 -3.15816900 -0.39204900
H -5.04926500 -3.09150500 -0.70032000
H -1.76966300 -2.65827700 0.21446800
C -2.70988400 -2.95564500 2.15685500
H -3.30931700 -3.85160200 1.83680800
H -3.26643600 -2.38163400 2.94420300
O -1.51798600 -3.48815800 2.68320000
H -0.94632800 -2.75055600 2.92892300
H -1.69036000 4.80826300 -0.91806600
1 2 1.0 28 2.0 29 1.0
2 3 1.0 12 2.0
3 4 1.5 5 1.5
4 6 1.5 11 1.0
5 8 1.5 15 1.0
6 7 1.5 9 1.0
7 8 1.5 13 1.0
8 10 1.0
9
10
11 28 1.0
12
13 14 1.0
14
15 16 1.0
16
17 19 1.5 20 1.0 27 1.5
18 21 1.5 22 1.0 27 1.5
19 23 1.5 24 1.0
20
21 23 1.5 52 1.0
22
23 25 1.0
24
25 26 1.0
26
27 28 1.0
28
29 30 1.0
30 31 1.0 32 1.0 39 1.0
31 33 1.0 38 1.0 40 1.0
32 34 1.0
33 35 1.0 36 1.0 42 1.0
34 35 1.0 47 1.0
35 37 1.0 44 1.0
36
37
38
39
40 41 1.0
41
42 43 1.0
43
44 45 1.0
45
46
47 48 1.0 49 1.0 50 1.0
48
49
50 51 1.0
51
52
优化为4个YES后算频率出错Job cpu time: 0 days 19 hours 58 minutes 3.0 seconds.
File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 25 Scr= 1
Normal termination of Gaussian 03 at Fri May 07 22:00:53 2010.
Link1: Proceeding to internal job step number 2.
------------------------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31G(d) Freq
------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
2/40=1/2;,
出差结果 of initial guess= 0.7539
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(UB+HF-LYP) = -1619.12196286 A.U. after 1 cycles
Convg = 0.3902D-08 -V/T = 2.0089
S**2 = 0.7539
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7539, after 0.7500
Range of M.O.s used for correlation: 1 520
NBasis= 520 NAE= 117 NBE= 116 NFC= 0 NFV= 0
NROrb= 520 NOA= 117 NOB= 116 NVA= 403 NVB= 404
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 27 centers at a time, making 2 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 80 IRICut= 80 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
Raff turned off since only 49.15% of shell-pairs survive.
There are 159 degrees of freedom in the 1st order CPHF.
159 vectors were produced by pass 0.
AX will form 80 AO Fock derivatives at one time.
writwa
有人指教是内存不够,
将优化结果用GV建立输入文件 # freq b3lyp/6-31g(d) geom=connectivity pop=reg其他不变memory limit改为250MW立马出错,200MW时算1-2小时出错,100mw时
%mem=100MW
%nprocshared=4
Will use up to 4 processors via shared memory.
Default route: MaxDisk=20GB
-----------------------------------------------
# freq b3lyp/6-31g(d) geom=connectivity pop=reg算一夜后出错结过还是 AX will form 53 AO Fock derivatives at one time.
writwa
我没指定临时读写文件,但以前我也没指定,是不是必须指定啊
请教一下怎么改?谢谢
[ Last edited by liuxianlv on 2010-5-31 at 20:03 ] |
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