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[求助] 求助高斯報(bào)錯(cuò) L801的解決方式~~ 已有2人參與

用高斯進(jìn)行結(jié)構(gòu)優(yōu)化，里面包含兩個(gè)贗勢(shì)原子---Ag 和Te，可是總是出現(xiàn)報(bào)錯(cuò)l801 ，求助各位有什么解決方法么？
下面是報(bào)錯(cuò)提示，懇請(qǐng)前輩們給予幫助
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  F 0.000000
   2  C 1.294223 0.000000
   3  F 2.122299 1.297363 0.000000
   4  C 4.678174 5.018528 6.314856 0.000000
   5  N 5.687569 6.139740 7.430688 1.177269 0.000000
   6  Ag 3.237299 3.218479 4.503916 1.979824 3.157080
   7  Te 2.737871 1.758213 2.696663 4.391679 5.568919
                  6       7
   6  Ag 0.000000
   7  Te 2.412190 0.000000
Stoichiometry C2AgF2NTe
Framework group  C1[X(C2AgF2NTe)]
Deg. of freedom 15
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       9          0    -1.218010 2.032741 -0.000050
   2       6          0    -1.833331 0.894148 -0.000106
   3       9          0    -3.116662 1.084440 0.000330
   4       6          0       3.158902 0.381089 0.000002
   5       7          0       4.302038 0.662518 0.000255
   6       47          0       1.233805 -0.081191 -0.000208
   7       52          0    -1.097009 -0.702455 0.000117
---------------------------------------------------------------------
Rotational constants (GHZ):    2.7750475    0.5317974    0.4462753
Standard basis: CC-pVTZ (5D, 7F)
Warning:  center 7 has no basis functions!
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       9
                                 No pseudopotential on this center.
2       6
                                 No pseudopotential on this center.
3       9
                                 No pseudopotential on this center.
4       6
                                 No pseudopotential on this center.
5       7
                                 No pseudopotential on this center.
6       47          19
                                    G and up
                                                   2       1.0000000       0.00000000 0.00000000
                                    S - G
                                                   2    12.5677140    255.05477100 0.00000000
                                                   2       6.9976620    36.98339300 0.00000000
                                    P - G
                                                   2    11.3164960    60.71570500 0.00000000
                                                   2    10.9580630    121.44388900 0.00000000
                                                   2       7.1114000    10.17186600 0.00000000
                                                   2       6.7733190    20.48656400 0.00000000
                                    D - G
                                                   2       8.9284370    29.50493800 0.00000000
                                                   2    11.1025670    44.01873600 0.00000000
                                                   2       5.5432120       5.36833300 0.00000000
                                                   2       3.9288350       7.40837500 0.00000000
                                    F - G
                                                   2    11.0129130    -12.62340300 0.00000000
                                                   2    11.0198980    -16.76432700 0.00000000
7       52
                                 No pseudopotential on this center.
======================================================================================================
There are 238 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
238 basis functions, 514 primitive gaussians, 289 cartesian basis functions
54 alpha electrons    54 beta electrons
   nuclear repulsion energy    796.2522922816 Hartrees.

Warning!  Te atom 7 has 52 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  Te atom 7 may be hypervalent but has no d functions.

NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 2628 NPrTT= 17530 LenC2= 2426 LenP2D= 11903.
LDataN:  DoStor=T MaxTD1= 8 Len=  415
NBasis= 238 RedAO= T  NBF= 238
NBsUse= 238 1.00D-06 NBFU= 238
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 1.32D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
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.
EnCoef did 100 forward-backward iterations
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RHF) =  -910.126025585    A.U. after 26 cycles
         Convg  = 0.7185D-08          -V/T =  3.0328
ExpMin= 1.32D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Consistency failure #1 in FindCO.
Error termination via Lnk1e in /share/apps/gauss/g09/l801.exe at Tue Mar 31 15:09:42 2015.
Job cpu time:  0 days  0 hours 24 minutes 45.8 seconds.
File lengths (MBytes):  RWF=    36 Int=    0 D2E=    0 Chk=    2 Scr=    1

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winnie tutu

1樓 2015-03-31 15:16:13

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

不萬(wàn)能的兔兔

鐵蟲(chóng) (小有名氣)

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專業(yè): 理論和計(jì)算化學(xué)

引用回帖:

2樓: Originally posted by zhangmt at 2015-03-31 15:48:41
貼輸入文件，應(yīng)該是你基組寫(xiě)錯(cuò)了。

請(qǐng)幫助看一下下面是輸入文件
%mem=4GB
%nprocshared=4
# opt freq rmp2=fc/cc-pvtz geom=connectivity extrabasis iop(5/13=1)
pseudo=read scf=maxcycle=300

Title Card Required

0 1
F                1.78006000 1.87056000 -0.00000400
C                2.28134200 0.68093100 0.00009600
F                3.57803500 0.73510400 0.00011400
C                -2.69314700 0.46149900 0.00008500
N                -3.81873500 0.80556200 0.00018700
Te                1.39544500 -0.84431400 0.00010100
Ag             -0.84134200 -0.09161800 -0.00008600

1 2 1.0
2 3 1.0 6 1.0
3
4 5 3.0 7 1.0
5
6 7 1.0
7

Ag    0
S 9 1.00
222.6450000             0.0007000
   20.1725000          -0.0798090
   12.7197000             0.4589790
   8.0021100          -0.5218260
   5.0205300          -0.4075440
   1.5208500             0.8414580
   0.6949200             0.4956480
   0.1729330             0.0276600
   0.0818970          -0.0086430
S 9 1.00
222.6450000          -0.0002080
   20.1725000             0.0228050
   12.7197000          -0.1373250
   8.0021100             0.1730850
   5.0205300             0.1057550
   1.5208500          -0.3140630
   0.6949200          -0.2985340
   0.1729330             0.2313240
   0.0818970             0.5969110
S 9 1.00
222.6450000          -0.0002500
   20.1725000             0.0210250
   12.7197000          -0.1682510
   8.0021100             0.1442000
   5.0205300             0.4139110
   1.5208500          -1.1739400
   0.6949200             0.1871810
   0.1729330             1.7116850
   0.0818970          -0.5350550
S 9 1.00
222.6450000          -0.0007140
   20.1725000             0.0726550
   12.7197000          -0.4696600
   8.0021100             0.5845510
   5.0205300             0.5663560
   1.5208500          -3.2222430
   0.6949200             3.1502630
   0.1729330          -0.1517250
   0.0818970          -1.9921310
S 1 1.00
   0.0351900             1.0000000
S 1 1.00
   0.0151000             1.0000000
P 8 1.00
   22.0490000          -0.0058860
   13.8356000             0.0763570
   7.6299400          -0.2661720
   2.1037200             0.4622010
   1.0626200             0.4894950
   0.5193830             0.2000890
   0.2051990             0.0193450
   0.0829790          -0.0007170
P 8 1.00
   22.0490000             0.0005940
   13.8356000          -0.0170800
   7.6299400             0.0679410
   2.1037200          -0.1427200
   1.0626200          -0.1683930
   0.5193830          -0.0329600
   0.2051990             0.3267400
   0.0829790             0.5580540
P 8 1.00
   22.0490000             0.0022350
   13.8356000          -0.0383630
   7.6299400             0.1454190
   2.1037200          -0.3278470
   1.0626200          -0.3817440
   0.5193830             0.2524550
   0.2051990             0.6915130
   0.0829790             0.2763110
P 8 1.00
   22.0490000             0.0087290
   13.8356000          -0.0828090
   7.6299400             0.2865900
   2.1037200          -0.8760860
   1.0626200          -0.3443670
   0.5193830             1.5334530
   0.2051990          -0.2330540
   0.0829790          -0.7471730
P 1 1.00
   0.0331440             1.0000000
P 1 1.00
   0.0132000             1.0000000
D 7 1.00
   73.2665000             0.0004510
   18.7729000             0.0059840
   10.9237000          -0.0189680
   3.0019700             0.1923860
   1.4717700             0.3721720
   0.6847640             0.3721880
   0.3003970             0.2300660
D 7 1.00
   73.2665000          -0.0006060
   18.7729000          -0.0075860
   10.9237000             0.0246380
   3.0019700          -0.3135690
   1.4717700          -0.5000300
   0.6847640             0.1211390
   0.3003970             0.5946850
D 7 1.00
   73.2665000             0.0004890
   18.7729000             0.0155170
   10.9237000          -0.0470560
   3.0019700             0.6569190
   1.4717700             0.2238260
   0.6847640          -1.1068170
   0.3003970             0.1657200
D 1 1.00
   0.1201550             1.0000000
D 1 1.00
   0.0481000             1.0000000
F 1 1.00
   2.5431000             1.0000000
F 1 1.00
   0.7381000             1.0000000
F 1 1.00
   0.2889000             1.0000000
G 1 1.00
   1.5751000             1.0000000
G 1 1.00
   0.7090000             1.0000000
****

AG    0
AG-ECP    4    28
g-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.5677140          255.0547710
2    6.9976620          36.9833930
p-ul potential
  4
2    11.3164960          60.7157050
2    10.9580630          121.4438890
2    7.1114000          10.1718660
2    6.7733190          20.4865640
d-ul potential
  4
2    8.9284370          29.5049380
2    11.1025670          44.0187360
2    5.5432120             5.3683330
2    3.9288350             7.4083750
f-ul potential
  2
2    11.0129130          -12.6234030
2    11.0198980          -16.7643270

Te    0
S 9 1.00
5324.9800000             0.0002030
803.6740000             0.0013120
175.1460000             0.0038220
   29.6182000          -0.0452470
   18.5344000             0.2468860
   7.9615000          -0.7501600
   2.0653900             0.8794950
   1.0245700             0.4581140
   0.0720190             0.0010900
S 9 1.00
5324.9800000          -0.0000930
803.6740000          -0.0006440
175.1460000          -0.0016200
   29.6182000             0.0122950
   18.5344000          -0.0883860
   7.9615000             0.3181100
   2.0653900          -0.5307770
   1.0245700          -0.3968780
   0.0720190             0.1561030
S 1 1.00
   0.3338430             1.0000000
S 1 1.00
   0.1578110             1.0000000
S 1 1.00
   0.0884000             1.0000000
S 1 1.00
   0.0354000             1.0000000
P 9 1.00
193.7750000             0.0004000
   17.5508000             0.0686080
   10.1951000          -0.2665700
   2.9737700             0.4735330
   1.5564700             0.5102310
   0.7875460             0.1675130
   0.3684730             0.0117410
   0.1542730             0.0011710
   0.0619050             0.0000750
P 9 1.00
193.7750000          -0.0001670
   17.5508000          -0.0200760
   10.1951000             0.0844810
   2.9737700          -0.1888350
   1.5564700          -0.2053640
   0.7875460          -0.0507390
   0.3684730             0.3853020
   0.1542730             0.5591880
   0.0619050             0.2313120
P 1 1.00
   0.5043000             1.0000000
P 1 1.00
   0.0815000             1.0000000
P 1 1.00
   0.0306000             1.0000000
D 7 1.00
142.6170000             0.0004610
   41.0605000             0.0035350
   13.0622000          -0.0118350
   5.7251500             0.1059670
   3.1338100             0.3189520
   1.6568200             0.3923070
   0.8515750             0.2640890
D 1 1.00
   0.4121280             1.0000000
D 1 1.00
   0.1651000             1.0000000
D 1 1.00
   0.0643000             1.0000000
F 1 1.00
   0.3494000             1.0000000
F 1 1.00
   0.1413000             1.0000000
****

TE    0
TE-ECP    4    28
g-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    16.8144730          281.0458430
2    8.7935260          61.6206560
p-ul potential
  4
2    14.8778010          67.4494640
2    14.2697310          134.9043040
2    8.7244350          14.6895470
2    8.2915150          29.4150630
d-ul potential
  4
2    15.2050080          35.4320570
2    15.2258480          53.1356870
2    6.0717690             9.0698020
2    5.8047600          13.1223040
f-ul potential
  2
2    15.2061680          -15.7454500
2    15.2017020          -20.7424480

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winnie tutu

3樓2015-03-31 16:31:01

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zhangmt

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【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

貼輸入文件，應(yīng)該是你基組寫(xiě)錯(cuò)了。

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一群自以為正義凜然的年輕人將一切不能以科學(xué)解釋的事情定性為封建迷信并大刀闊斧地進(jìn)行消滅，其實(shí)這是修養(yǎng)不足學(xué)識(shí)淺薄的一種體現(xiàn)，也是可惡的偏執(zhí)和愚蠢的自以

2樓2015-03-31 15:48:41

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菜鳥(niǎo)都不算

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感謝參與，應(yīng)助指數(shù) +1

我是剛學(xué)沒(méi)幾天，也是做贗式原子，在l801出現(xiàn)問(wèn)題應(yīng)該是基組的問(wèn)題吧。并且我做的是刪去原子后的所有，加上贗式基組，**** 這些。可以先算優(yōu)化之后再算頻率會(huì)好些。互相交流下，天天覺(jué)得自己就是白癡。。。唉，學(xué)吧，互相幫助。

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4樓2015-03-31 20:33:11

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不萬(wàn)能的兔兔

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引用回帖:

3樓: Originally posted by 不萬(wàn)能的兔兔 at 2015-03-31 16:31:01
請(qǐng)幫助看一下下面是輸入文件
%mem=4GB
%nprocshared=4
# opt freq rmp2=fc/cc-pvtz geom=connectivity extrabasis iop(5/13=1)
pseudo=read scf=maxcycle=300

Title Card Required

0 1
F ...

基組是用的pvtz...... 另外嘗試了當(dāng)把Ag 換為Cu,卻得到l了正常結(jié)束的文件。。。。請(qǐng)問(wèn)問(wèn)題出在哪里呢？？

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winnie tutu

5樓2015-04-01 21:35:15

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