NBO/G09中$DEL关键词的使用

Controlcircult · 发表于 Post on 2017-6-24 03:08:13

本帖最后由 Controlcircult 于 2017-6-24 03:31 编辑

各位老师：
我在使用NBO软件中$DEL功能做结构优化时遇到了一点小问题，希望能得到帮助，谢谢！
具体问题：
我研究的模型是乙醛，希望用DEL删除掉醛基氧对其相邻的C-C，C-H反成键轨道的electron donation之后进行结构优化，观察移除这个donating effect之后的结构变化。
因此我使用了下列input file，同时删除了上述的两个donation effect，并且成功得到了结果。

%NProcShared=4
#N B3LYP/6-311+G(2d,p) POP=NBODel NOSYMM OPT

C2H4O

0 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1
C 1 B4 2 A3 3 D2
H 5 B5 1 A4 2 D3
O 5 B6 1 A5 2 D4

B1 1.094848598
B2 1.088948439
B3 1.094872234
B4 1.501983810
B5 1.111545755
B6 1.204699755
A1 110.1483777
A2 106.6482842
A3 109.4184809
A4 115.2337754
A5 124.7291778
D1 119.5146781
D2 -122.2373271
D3 -58.18378387
D4 121.8082736

1 2 1 3 1 4 1 5 1
2 1 1
3 1 1
4 1 1
5 1 1 6 1 7 2
6 5 1
7 5 2

$NBO file=C2H4O PRINT=0 $END
$DEL
delete 2 elements
12 102
12 103
$END

但是当我做了一点点小调整之后（例如，把研究的乙醛换成相应的thialdehyde，或者只删除一个donating effect），计算在几分钟之后就fail了。
然后我把上面成功的那次input file复制粘贴，又跑了一次，几分钟之后fail。
几次Fail的信息是同样的：

HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE
TAKING SIMPLE RFO STEP
SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES

*****************************************
*** UNABLE TO DETERMINE LAMDA IN FmD114 **
*****************************************

请问我应该做什么调整？为何同样的input file，第一次成功，之后就fail了呢？
我把fail的输出结果附在下楼了。
谢谢！

Controlcircult · 发表于 Post on 2017-6-24 03:09:49

Route card部分：
Gaussian 09:  ES64L-G09RevE.01 30-Nov-2015
            23-Jun-2017
******************************************
%NProcShared=4
Will use up to 4 processors via shared memory.
--------------------------------------------
#N B3LYP/6-311+G(2d,p) POP=NBODel NOSYMM OPT
--------------------------------------------

Warning:  this job cannot use analytic gradients
         and so will do many energy evaluations.

1/14=-1,26=3,29=20000,38=1/1,14;
2/12=2,15=1,17=6,18=5,29=3,40=1/2;
3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2);
5/5=2,7=1,13=1,38=1,48=100000/2;
6/7=2,8=2,9=2,10=2,28=1,40=4/7;
6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2);
1/14=-1,26=3/14(2);
2/15=1,29=3/2;
99//99;
2/15=1,29=3/2;
3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2);
5/5=2,7=1,13=1,38=1,48=100000/2;
6/7=2,8=2,9=2,10=2,28=1,40=4/7;
6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2);
1/14=-1,26=3/14(-8);
2/15=1,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1,40=12/1,7;
99/9=1/99;
-----
C2H4O
-----
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C
H                   1 B1
H                   1 B2    2 A1
H                   1 B3    2 A2    3 D1    0
C                   1 B4    2 A3    3 D2    0
H                   5 B5    1 A4    2 D3    0
O                   5 B6    1 A5    2 D4    0
   Variables:
  B1                   1.09485
  B2                   1.08895
  B3                   1.09487
  B4                   1.50198
  B5                   1.11155
  B6                   1.2047
  A1                110.14838
  A2                106.64828
  A3                109.41848
  A4                115.23378
  A5                124.72918
  D1                119.51468
  D2                -122.23733
  D3                -58.18378
  D4                121.80827

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS
                     ----------------------------
                     ! Initial Parameters !
                     ! (Angstroms and Degrees)  !
----------------------                         ----------------------
!    Name       Value Derivative information (Atomic Units)    !
------------------------------------------------------------------------
!    B1       1.0948 estimate D2E/DX2                         !
!    B2       1.0889 estimate D2E/DX2                         !
!    B3       1.0949 estimate D2E/DX2                         !
!    B4       1.502 estimate D2E/DX2                         !
!    B5       1.1115 estimate D2E/DX2                         !
!    B6       1.2047 estimate D2E/DX2                         !
!    A1       110.1484 estimate D2E/DX2                         !
!    A2       106.6483 estimate D2E/DX2                         !
!    A3       109.4185 estimate D2E/DX2                         !
!    A4       115.2338 estimate D2E/DX2                         !
!    A5       124.7292 estimate D2E/DX2                         !
!    D1       119.5147 estimate D2E/DX2                         !
!    D2    -122.2373 estimate D2E/DX2                         !
!    D3       -58.1838 estimate D2E/DX2                         !
!    D4       121.8083 estimate D2E/DX2                         !
------------------------------------------------------------------------

***************************************************
** O P T I M I Z A T I O N P A R A M E T E R S **
**  MAXIMUM NO. OF ITERATIONS    :       35 **
**  MAXIMUM ALLOWED STEP LENGTH : 0.300000 **
***************************************************

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
---------------------------------------------------------------------------------------------------
                        Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1    Length/X       N2    Alpha/Y       N3       Beta/Z       J
---------------------------------------------------------------------------------------------------
   1    1  C
   2    2  H       1 1.094849(    1)
   3    3  H       1 1.088948(    2)    2  110.148(    7)
   4    4  H       1 1.094872(    3)    2  106.648(    8)    3  119.515( 12)    0
   5    5  C       1 1.501984(    4)    2  109.418(    9)    3 -122.237( 13)    0
   6    6  H       5 1.111546(    5)    1  115.234( 10)    2  -58.184( 14)    0
   7    7  O       5 1.204700(    6)    1  124.729( 11)    2  121.808( 15)    0
---------------------------------------------------------------------------------------------------
                     Z-Matrix orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       6          0       0.000000 0.000000 0.000000
   2       1          0       0.000000 0.000000 1.094849
   3       1          0       1.022309 0.000000 -0.375091
   4       1          0    -0.516775 -0.912851 -0.313676
   5       6          0    -0.755624 1.198178 -0.499358
   6       1          0    -1.810715 1.269503 -0.156971
   7       8          0    -0.296660 2.047742 -1.219702
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  H 1.094849 0.000000
   3  H 1.088948 1.790485 0.000000
   4  H 1.094872 1.756216 1.790488 0.000000
   5  C 1.501984 2.132625 2.147584 2.132596 0.000000
   6  H 2.216973 2.541138 3.112112 2.541949 1.111546
   7  O 2.401859 3.104577 2.578040 3.103939 1.204700
                  6       7
   6  H 0.000000
   7  O 2.006842 0.000000
Symmetry turned off by external request.
Stoichiometry C2H4O
Framework group  C1[X(C2H4O)]
Deg. of freedom 15
Full point group                C1    NOp 1
Rotational constants (GHZ):    57.2756455    10.1620797    9.1146244
Standard basis: 6-311+G(2d,p) (5D, 7F)
105 basis functions, 158 primitive gaussians, 111 cartesian basis functions
12 alpha electrons    12 beta electrons
   nuclear repulsion energy       69.7616327039 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 105 RedAO= T EigKep=  1.77D-04  NBF= 105
NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=       4 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    4 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=16475626.
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(RB3LYP) =  -153.885757235    A.U. after 11 cycles
         NFock= 11  Conv=0.21D-08    -V/T= 2.0039

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Alpha  occ. eigenvalues --  -19.13183 -10.27091 -10.18680  -1.06236  -0.76383
Alpha  occ. eigenvalues -- -0.59010  -0.48976  -0.45540  -0.44905  -0.40913
Alpha  occ. eigenvalues -- -0.37773  -0.26921
Alpha virt. eigenvalues -- -0.03992 0.00296 0.02414 0.04411 0.04510
Alpha virt. eigenvalues -- 0.07349 0.07484 0.08843 0.12339 0.13006
Alpha virt. eigenvalues -- 0.14625 0.17079 0.21080 0.22719 0.24394
Alpha virt. eigenvalues -- 0.24775 0.27987 0.28748 0.38203 0.40451
Alpha virt. eigenvalues -- 0.42191 0.47618 0.48871 0.51986 0.53622
Alpha virt. eigenvalues -- 0.54959 0.59140 0.63091 0.63170 0.66749
Alpha virt. eigenvalues -- 0.74226 0.77000 0.80582 0.84455 1.00373
Alpha virt. eigenvalues -- 1.02018 1.04816 1.07034 1.08422 1.10563
Alpha virt. eigenvalues -- 1.12973 1.24410 1.32797 1.34338 1.42701
Alpha virt. eigenvalues -- 1.51357 1.52014 1.63446 1.65566 1.76354
Alpha virt. eigenvalues -- 1.85959 1.89322 1.96937 1.98029 2.16038
Alpha virt. eigenvalues -- 2.18824 2.20348 2.29824 2.32624 2.40434
Alpha virt. eigenvalues -- 2.45016 2.53917 2.63487 2.68105 2.71893
Alpha virt. eigenvalues -- 2.78245 2.80240 3.07539 3.11248 3.22823
Alpha virt. eigenvalues -- 3.27235 3.28998 3.31567 3.33853 3.44530
Alpha virt. eigenvalues -- 3.44928 3.52765 3.66308 3.93989 4.17752
Alpha virt. eigenvalues -- 4.22802 4.40065 5.02477 5.14679 5.95934
Alpha virt. eigenvalues -- 6.78243 6.82278 7.00407 7.18000 7.18944
Alpha virt. eigenvalues -- 23.93047  24.01330  49.93407
      Condensed to atoms (all electrons):
            1       2       3       4       5       6
   1  C 5.009160 0.400084 0.420325 0.399970 0.316371  -0.067124
   2  H 0.400084 0.553351  -0.023623  -0.031134  -0.034320  -0.000340
   3  H 0.420325  -0.023623 0.516874  -0.023605  -0.045510 0.005977
   4  H 0.399970  -0.031134  -0.023605 0.553316  -0.034228  -0.000334
   5  C 0.316371  -0.034320  -0.045510  -0.034228 4.713988 0.392946
   6  H -0.067124  -0.000340 0.005977  -0.000334 0.392946 0.660031
   7  O -0.071151  -0.000567 0.007447  -0.000588 0.418155  -0.071358
            7
   1  C -0.071151
   2  H -0.000567
   3  H 0.007447
   4  H -0.000588
   5  C 0.418155
   6  H -0.071358
   7  O 8.078495
Mulliken charges:
            1
   1  C -0.407635
   2  H 0.136550
   3  H 0.142116
   4  H 0.136603
   5  C 0.272599
   6  H 0.080202
   7  O -0.360434
Sum of Mulliken charges =  -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
            1
   1  C 0.007633
   5  C 0.352801
   7  O -0.360434
Electronic spatial extent (au):  <R**2>=          290.6666
Charge=          -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=          -0.6392 Y=          -2.2727 Z=             1.7102  Tot=             2.9152
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -17.5057 YY=          -24.9369 ZZ=          -21.0057
XY=          -0.2377 XZ=          -0.0585 YZ=             4.5353
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=             3.6437 YY=          -3.7875 ZZ=             0.1438
XY=          -0.2377 XZ=          -0.0585 YZ=             4.5353
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          18.1555  YYY=          -68.7654  ZZZ=          31.4426  XYY=             6.9191
  XXY=          -16.7583  XXZ=             8.5811  XZZ=             6.8438  YZZ=          -23.7168
  YYZ=          19.1187  XYZ=          -0.9662
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=          -57.1726 YYYY=          -250.8165 ZZZZ=          -86.1561 XXXY=          25.5832
XXXZ=          -11.6709 YYYX=          33.2275 YYYZ=          74.5234 ZZZX=          -12.1548
ZZZY=          58.8514 XXYY=          -45.6134 XXZZ=          -24.6200 YYZZ=          -63.4565
XXYZ=          17.7355 YYXZ=          -6.7645 ZZXY=          11.0078
N-N= 6.976163270389D+01 E-N=-4.995002160334D+02  KE= 1.532825748822D+02

Controlcircult · 发表于 Post on 2017-6-24 03:13:47

最后一部分result：
******************************Gaussian NBO Version 3.1******************************
         N A T U R A L A T O M I C O R B I T A L A N D
      N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************

   /RESON  / : Allow strongly delocalized NBO set
   /FILE / : Set to C2H4O
   /PRINT  / : Print level set to  0

Job title: C2H4O

Storage needed:    33615 in NPA,    44491 in NBO (  33554117 available)

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
GRADIENT ESTIMATION COMPLETE
ITERATION 1
HESSIAN EIGENVECTORS AND EIGENVALUES
                        1       2       3       4       5
   Eigenvalues --  **************************************************
1       B1       0.00000 0.00000 0.00000 0.00000 0.00000
2       B2       0.00000 0.00000 0.00000 0.00000 0.00000
3       B3       0.00000 0.00000 0.00000 0.00000 0.00000
4       B4       0.00000 0.00000 0.00000 0.00000 0.00000
5       B5       0.00000 0.00000 0.00000 0.00000 0.00000
6       B6       0.00000 0.00000 0.00000 0.00000 0.00000
7       A1       0.00000 0.00000 0.00000 0.00000 0.00000
8       A2       0.00000 0.00000 0.00000 1.00000 0.00000
9       A3       0.00000 0.00000 0.00000 0.00000 0.00000
  10       A4       0.00000 0.00000 0.00000 0.00000 0.00000
  11       A5       0.00000 0.00000 0.00000 0.00000 0.00000
  12       D1       0.00000 0.00000 1.00000 0.00000 0.00000
  13       D2       0.00000 0.00000 0.00000 0.00000 1.00000
  14       D3       0.00000 1.00000 0.00000 0.00000 0.00000
  15       D4       1.00000 0.00000 0.00000 0.00000 0.00000
                        6       7       8       9       10
   Eigenvalues --  **************************************************
1       B1       0.00000 0.00000 0.00000 0.00000 0.00000
2       B2       0.00000 0.00000 0.00000 0.00000 0.00000
3       B3       0.00000 0.00000 0.00000 0.00000 0.00000
4       B4       0.00000 0.00000 1.00000 0.00000 0.00000
5       B5       0.00000 0.00000 0.00000 1.00000 0.00000
6       B6       0.00000 0.00000 0.00000 0.00000 0.00000
7       A1       0.00000 1.00000 0.00000 0.00000 0.00000
8       A2       0.00000 0.00000 0.00000 0.00000 0.00000
9       A3       1.00000 0.00000 0.00000 0.00000 0.00000
  10       A4       0.00000 0.00000 0.00000 0.00000 1.00000
  11       A5       0.00000 0.00000 0.00000 0.00000 0.00000
  12       D1       0.00000 0.00000 0.00000 0.00000 0.00000
  13       D2       0.00000 0.00000 0.00000 0.00000 0.00000
  14       D3       0.00000 0.00000 0.00000 0.00000 0.00000
  15       D4       0.00000 0.00000 0.00000 0.00000 0.00000
                        11       12       13       14       15
   Eigenvalues --  **************************************************
1       B1       0.00000 1.00000 0.00000 0.00000 0.00000
2       B2       0.00000 0.00000 1.00000 0.00000 0.00000
3       B3       1.00000 0.00000 0.00000 0.00000 0.00000
4       B4       0.00000 0.00000 0.00000 0.00000 0.00000
5       B5       0.00000 0.00000 0.00000 0.00000 0.00000
6       B6       0.00000 0.00000 0.00000 0.00000 1.00000
7       A1       0.00000 0.00000 0.00000 0.00000 0.00000
8       A2       0.00000 0.00000 0.00000 0.00000 0.00000
9       A3       0.00000 0.00000 0.00000 0.00000 0.00000
  10       A4       0.00000 0.00000 0.00000 0.00000 0.00000
  11       A5       0.00000 0.00000 0.00000 1.00000 0.00000
  12       D1       0.00000 0.00000 0.00000 0.00000 0.00000
  13       D2       0.00000 0.00000 0.00000 0.00000 0.00000
  14       D3       0.00000 0.00000 0.00000 0.00000 0.00000
  15       D4       0.00000 0.00000 0.00000 0.00000 0.00000
HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE
TAKING SIMPLE RFO STEP
SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES

*****************************************
*** UNABLE TO DETERMINE LAMDA IN FmD114 **
*****************************************

Error termination via Lnk1e in /usr/local/gaussian/g09/l114.exe at Fri Jun 23 08:33:28 2017.
Job cpu time:    0 days  0 hours  4 minutes 56.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    2 Scr=    1

sobereva · 发表于 Post on 2017-6-24 03:15:09

同样的输入文件不可能一次成功下一次就不成功，必定有所不同。如果确实这样，仔细对照输出文件看哪里出现分歧
与其贴一堆输出，不如压缩输出文件后上传

Controlcircult · 发表于 Post on 2017-6-24 03:21:25

sobereva 发表于 2017-6-24 03:15
同样的输入文件不可能一次成功下一次就不成功，必定有所不同。如果确实这样，仔细对照输出文件看哪里出现分 ...

感谢您的回复。我认为两次的输入文件是一样的，因为输入文件很短，又是复制粘贴过去的，唯一的差别只应该是空行。但是我在第一次成功之后无论在输入文件结尾空几行（或者不空行），得到的都是同一个结果，就是上面贴的那个。
是的，输出的文件很不一样。成功的那次的输出文件是这样的：（同样是海斯函数部分）
Hessian updated using Powell update
ITERATION 7
HESSIAN EIGENVECTORS AND EIGENVALUES
                        1       2       3       4       5
   Eigenvalues --    0.07032 0.13220 0.15532 0.22291 0.24134
1       B1       -0.04657 0.04840  -0.00894 0.07245 0.02810
2       B2       -0.00515 0.00201  -0.02764 0.02732 0.01529
3       B3       -0.00755 0.01399  -0.01258 0.02233 0.00604
4       B4       -0.04429 0.01391 0.07253  -0.04739  -0.01364
5       B5       -0.01534  -0.00510 0.00097  -0.00745 0.00326
6       B6       -0.08779 0.07284  -0.11809 0.11305 0.03603
7       A1       -0.08485 0.12998  -0.08880 0.62733  -0.64996
8       A2       -0.00103  -0.01530  -0.07504 0.04159 0.04477
9       A3       0.15609  -0.15534 0.27240  -0.37276  -0.16880
  10       A4       -0.15351 0.25329 0.74976 0.01904  -0.08538
  11       A5       0.13170  -0.17990  -0.47995  -0.03338 0.02560
  12       D1       -0.16861 0.16383  -0.00304 0.41457 0.21942
  13       D2       -0.08561 0.17198 0.05862 0.28875 0.69003
  14       D3       -0.17019 0.83531  -0.29953  -0.39810  -0.10312
  15       D4       0.92230 0.31622 0.08014 0.17026 0.04047
                        6       7       8       9       10
   Eigenvalues --    0.30658 0.33666 0.35935 0.38175 0.40562
1       B1       -0.01100  -0.11719 0.00531 0.00200  -0.01793
2       B2       -0.00142  -0.01685 0.12090 0.93245  -0.08968
3       B3       -0.00736  -0.06393  -0.02798  -0.04030  -0.09799
4       B4       0.02282 0.16320 0.02547 0.01605 0.93791
5       B5       0.03477 0.15366 0.90659  -0.20577  -0.11043
6       B6       -0.01080  -0.15684  -0.01716  -0.00189  -0.10403
7       A1       0.07423 0.18865 0.09331 0.08402 0.05698
8       A2       0.97171  -0.03280  -0.10226  -0.05108  -0.04110
9       A3       0.09208 0.74472  -0.08546 0.09603  -0.16762
  10       A4       0.05402  -0.18732 0.06726  -0.06536  -0.08683
  11       A5       -0.02475 0.12546 0.08254  -0.09837  -0.03157
  12       D1       -0.16362 0.45072  -0.30766  -0.18012  -0.17199
  13       D2       0.09425 0.22437 0.17104 0.14295 0.08399
  14       D3       0.02061 0.09573  -0.00215 0.01310  -0.01954
  15       D4       -0.01248  -0.04799  -0.00305  -0.02051 0.02746
                        11       12       13       14       15
   Eigenvalues --    0.41431 0.44736 0.45239 0.50856 0.95850
1       B1       -0.07846 0.91363  -0.36428 0.00238  -0.03972
2       B2       0.31797  -0.00584  -0.05683  -0.03533  -0.01434
3       B3       0.27292 0.35573 0.86968 0.15853  -0.02015
4       B4       0.23726 0.07597 0.02035  -0.00788 0.14095
5       B5       0.20961 0.02676  -0.01530  -0.22989 0.02595
6       B6       -0.00858  -0.00124  -0.00143  -0.02133 0.96052
7       A1       -0.26254  -0.01090 0.07518 0.12564  -0.03780
8       A2       0.15124  -0.00093  -0.04054  -0.07469  -0.01591
9       A3       -0.16294 0.15707 0.03695 0.06443 0.21312
  10       A4       0.22171  -0.07488  -0.14061 0.46097 0.03350
  11       A5       0.26474  -0.03274  -0.20592 0.75547 0.00650
  12       D1       0.51824  -0.01456  -0.13968  -0.21986  -0.03843
  13       D2       -0.45470  -0.01632 0.12812 0.24550  -0.02184
  14       D3       -0.03167  -0.01140 0.00648 0.02291  -0.05105
  15       D4       0.06349 0.01133  -0.01684  -0.04877 0.04299
MINIMUM SEARCH. TAKING SIMPLE RFO STEP
SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL MODES
VALUE TAKEN LAMDA=  -0.00000070
STEP TAKEN. STEPSIZE IS  0.002342
Current parameter values (internal coordinates)
I       X       GRADIENT DISPLACEMENT    NEWX
1 2.073139    0.000054    -0.000274    2.072865
2 2.059426    0.000009    -0.000031    2.059395
3 2.073012    -0.000000    -0.000047    2.072965
4 2.770207    0.000081    -0.000222    2.769985
5 2.050854    0.000033    -0.000068    2.050786
6 2.441082    0.000245    -0.000531    2.440551
7 1.919350    0.000025    -0.000433    1.918918
8 1.850605    0.000008    0.000007    1.850611
9 1.933373    -0.000161    0.000921    1.934293
10 2.296001    0.000101    -0.000874    2.295127
11 2.066606    -0.000134    0.000758    2.067365
12 2.074037    0.000161    -0.000909    2.073128
13 -2.110819    0.000019    -0.000494    -2.111313
14 -1.016973    0.000037    -0.000812    -1.017785
15 2.124456    0.000002    0.000985    2.125441
      Item             Value    Threshold  Converged?
Maximum Force          0.000245    0.000450    YES
RMS    Force          0.000101    0.000300    YES
Maximum Displacement    0.000985    0.001800    YES
RMS    Displacement    0.000605    0.001200    YES

*************************************************
**  CONVERGENCE CRITERIA APPARENTLY SATISFIED  **
*************************************************

sobereva · 发表于 Post on 2017-6-24 03:27:55

Controlcircult 发表于 2017-6-24 03:21
感谢您的回复。我认为两次的输入文件是一样的，因为输入文件很短，又是复制粘贴过去的，唯一的差别只应该 ...

从头到尾仔细一行一行和成功的那次对比输出文件的差异，总能找到原因。

Controlcircult · 发表于 Post on 2017-6-24 04:10:54

不好意思，用户组设置每小时回帖3个，没能及时回复。
首先感谢您的建议和提醒，刚刚把输出文件打包上传了。
是的，这两个输出文件很不一样。我认为主要的区别在于海斯函数这部分，成功的那次找到了合适的λ值，未成功的那次没找到，结果是最后没能收敛挂掉了。
请问是不是这个问题？如果是的话，能向您请教一下如何解决吗？

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