Subject: Retrieved eigenvalues from gaussian94 output files

From: "Bruno Fong-Ponne" <[email-masked]>
Date: Wed, 20 Mar 1996 13:17:07 +0100

Dear CClers,

I perform some g94 abinitio calculation trough the Sybyl6.2 software to
evaluate the charges of a "gamma dodecalactone". The dat file from sybyl is :
%chk=g12r_g94_1903.chk
# HF/6-31G OPT POP=CHELPG SCFCYC=120
0 1
    8
    6    1 R2
    6    2 R3     1 A3
    6    3 R4     2 A4     1 T4
    6    1 R5     2 A5     3 T5
    1    2 R6     1 A6     3 T6
    6    2 R7     1 A7     3 T7
    1    3 R8     2 A8     1 T8
    1    3 R9     2 A9     1 T9
    1    4 R10     3 A10     2 T10
    1    4 R11     3 A11     2 T11
    8    5 R12     1 A12     2 T12
    1    7 R13     2 A13     1 T13
    6    7 R14     2 A14     1 T14
    1    7 R15     2 A15     1 T15
    6   14 R16     7 A16     2 T16
    1   14 R17     7 A17     2 T17
    1   14 R18     7 A18     2 T18
    6   16 R19    14 A19     7 T19
    1   16 R20    14 A20     7 T20
    1   16 R21    14 A21     7 T21
    6   19 R22    16 A22    14 T22
    1   19 R23    16 A23    14 T23
    1   19 R24    16 A24    14 T24
    6   22 R25    19 A25    16 T25
    1   22 R26    19 A26    16 T26
    1   22 R27    19 A27    16 T27
    6   25 R28    22 A28    19 T28
    1   25 R29    22 A29    19 T29
    1   25 R30    22 A30    19 T30
    6   28 R31    25 A31    22 T31
    1   28 R32    25 A32    22 T32
    1   28 R33    25 A33    22 T33
    1   31 R34    28 A34    25 T34
    1   31 R35    28 A35    25 T35
    1   31 R36    28 A36    25 T36

variables are
R2 R5 R7 R12 A7 T4 T5 T7 T12 T19

The problem occurs when I'M trying to retrieve the total energy with sybyl :
i've got :
The total energy could not be retrieved from the output file.
Examine the output file for errors or problems.

The eigenvalues could not be retrieved from the output file.
Examine the output file for errors or problems.

the last set of eigenvalues is :
Berny optimization.
 Search for a local minimum.
 Step number  10 out of a maximum of 216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  5  6  7  8  9
                                                       10
 Trust test= 1.02D+00 RLast= 3.14D-03 DXMaxT set to 7.07D-01
     Eigenvalues ---    0.00191   0.00411   0.00474   0.00493   0.00494
     Eigenvalues ---    0.00495   0.00497   0.00499   0.00603   0.00957
     Eigenvalues ---    0.02578   0.03510   0.03574   0.03577   0.03582
     Eigenvalues ---    0.03583   0.03609   0.03644   0.03650   0.04119
     Eigenvalues ---    0.04792   0.04901   0.04913   0.04915   0.04917
     Eigenvalues ---    0.04918   0.04948   0.04959   0.05372   0.05550
     Eigenvalues ---    0.05644   0.05676   0.06258   0.07069   0.08157
     Eigenvalues ---    0.08388   0.08415   0.08463   0.08481   0.08494
     Eigenvalues ---    0.08496   0.08506   0.08565   0.08881   0.11342
     Eigenvalues ---    0.12209   0.12272   0.12290   0.12304   0.12306
     Eigenvalues ---    0.12314   0.12409   0.15546   0.15927   0.16000
     Eigenvalues ---    0.16027   0.20315   0.21825   0.21907   0.21909
     Eigenvalues ---    0.21914   0.21917   0.22233   0.23079   0.23312
     Eigenvalues ---    0.26196   0.28022   0.29279   0.29643   0.30152
     Eigenvalues ---    0.30312   0.30318   0.30348   0.30398   0.30529
     Eigenvalues ---    0.31008   0.32312   0.32605   0.32696   0.32722
     Eigenvalues ---    0.32733   0.32734   0.32735   0.32738   0.32741
     Eigenvalues ---    0.32747   0.32754   0.32784   0.32793   0.32843
     Eigenvalues ---    0.32978   0.33082   0.33182   0.33514   0.33807
     Eigenvalues ---    0.33874   0.33895   0.34265   0.36248   0.40330
     Eigenvalues ---    0.47765   1.003721000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
They seems to be very strange for me but I 'm not very familiar with ab initio.
So I would very pleased to know what's wrong  with my datas.
Thanks in advance

-- 
Bruno Fong-Ponne

LCOPS 
Universite Claude Bernard		tel (+33) 72 43 11 39
43 BD du 11 novembre 1918		fax (+33) 72 43 81 36
 F-69622 Villeurbanne			e-mail [email-masked]
 FRANCE

%chk=g12r_g94_1903.chk
# HF/6-31G OPT POP=CHELPG SCFCYC=120

geometrie de depart obtenue par mopac PM3 chrg 

0 1 
    8
    6    1 R2
    6    2 R3     1 A3
    6    3 R4     2 A4     1 T4
    6    1 R5     2 A5     3 T5
    1    2 R6     1 A6     3 T6
    6    2 R7     1 A7     3 T7
    1    3 R8     2 A8     1 T8
    1    3 R9     2 A9     1 T9
    1    4 R10     3 A10     2 T10
    1    4 R11     3 A11     2 T11
    8    5 R12     1 A12     2 T12
    1    7 R13     2 A13     1 T13
    6    7 R14     2 A14     1 T14
    1    7 R15     2 A15     1 T15
    6   14 R16     7 A16     2 T16
    1   14 R17     7 A17     2 T17
    1   14 R18     7 A18     2 T18
    6   16 R19    14 A19     7 T19
    1   16 R20    14 A20     7 T20
    1   16 R21    14 A21     7 T21
    6   19 R22    16 A22    14 T22
    1   19 R23    16 A23    14 T23
    1   19 R24    16 A24    14 T24
    6   22 R25    19 A25    16 T25
    1   22 R26    19 A26    16 T26
    1   22 R27    19 A27    16 T27
    6   25 R28    22 A28    19 T28
    1   25 R29    22 A29    19 T29
    1   25 R30    22 A30    19 T30
    6   28 R31    25 A31    22 T31
    1   28 R32    25 A32    22 T32
    1   28 R33    25 A33    22 T33
    1   31 R34    28 A34    25 T34
    1   31 R35    28 A35    25 T35
    1   31 R36    28 A36    25 T36

R2 =    1.44020
R5 =    1.36993
R7 =    1.52956
R12 =    1.20736
A7 =   109.3301
T4 =   -12.7504
T5 =     9.4068
T7 =   122.0163
T12 =   177.7497
T19 =   179.6816

R3 =    1.54891
R4 =    1.52664
R6 =    1.11423
R8 =    1.10625
R9 =    1.10364
R10 =    1.10502
R11 =    1.10547
R13 =    1.10876
R14 =    1.52045
R15 =    1.10875
R16 =    1.52062
R17 =    1.10856
R18 =    1.10912
R19 =    1.52028
R20 =    1.10873
R21 =    1.10872
R22 =    1.52036
R23 =    1.10886
R24 =    1.10866
R25 =    1.52013
R26 =    1.10875
R27 =    1.10873
R28 =    1.52061
R29 =    1.10869
R30 =    1.10860
R31 =    1.51218
R32 =    1.10822
R33 =    1.10816
R34 =    1.09736
R35 =    1.09816
R36 =    1.09805
A3 =   107.5517
A4 =   104.9041
A5 =   109.7757
A6 =   105.1659
A8 =   111.4557
A9 =   111.2951
A10 =   112.7308
A11 =   112.6036
A12 =   114.4165
A13 =   110.4049
A14 =   111.4122
A15 =   108.9040
A16 =   111.1253
A17 =   109.9486
A18 =   110.1637
A19 =   111.1743
A20 =   110.0676
A21 =   109.9662
A22 =   111.3297
A23 =   109.9243
A24 =   109.9806
A25 =   111.2852
A26 =   109.9406
A27 =   109.9643
A28 =   111.3890
A29 =   109.9735
A30 =   109.9723
A31 =   111.4362
A32 =   109.8488
A33 =   109.8852
A34 =   111.2955
A35 =   111.5947
A36 =   111.6534
T6 =  -119.0318
T8 =   107.8176
T9 =  -134.4223
T10 =   131.4979
T11 =  -108.4989
T13 =   -44.5967
T14 =    77.9023
T15 =  -161.0369
T16 =   177.8882
T17 =   -60.0575
T18 =    55.8900
T20 =   -58.1899
T21 =    57.6716
T22 =   179.5675
T23 =   -58.3582
T24 =    57.4207
T25 =   179.5919
T26 =   -58.2938
T27 =    57.4843
T28 =   179.6577
T29 =   -58.2355
T30 =    57.5282
T31 =   179.5958
T32 =   -58.2448
T33 =    57.4147
T34 =   179.6741
T35 =    59.6787
T36 =   -60.3754