Subject: Gaussian bug?

From: Guido Germano <[email-masked]>
Date: Thu, 10 Jul 1997 06:54:56 +0200 (MDT)

Find enclosed a Gaussian 94 input file with a simple Hartree-Fock run.
On a SGI Indigo 2 (Gaussian 94 Rev. D.4) its first SCF reads
SCF Done:  E(RHF) =  -1090.96251553     A.U. after   11 cycles
while the SAME input file yields on an IBM (Rev. B.3) and a DEC (Rev. D.4)
SCF Done:  E(RHF) =  -1086.47515931     A.U. after    3 cycles
Isn't this strange? I apologize to CCL for asking a Gaussian question.
Please answer to me; if something interesting turns out I will summarize
to the list. Thanks in advance and regards.

Guido Germano                          PhD student in Computational Chemistry

Dipartimento di Chimica e Chimica Industriale    e-mail [email-masked]
Universita` di Pisa                         http://www.dcci.unipi.it/~germano
Via Risorgimento 35                          finger [email-masked] 
I-56126 Pisa                     phone +39-50-918.266, .295 or .239, fax .260

%chk=g94_pdtbuB
#p LanL2DZ opt=(maxcyc=100,z-matrix) scf=direct scfcon=6 

Pd(PHtBu2)3, simmetria C3h (H fosfinici vincolati sul piano dei P e del Pt)

0 1 
   Pd
    X    1 1.
   15    1 R3      2 A3
    1    3 R4      1 A4      2 T4
    6    3 R5      1 A5      4 T5
    6    5 R6      3 A6      1 T6
    1    6 R7      5 A7      3 T7
    1    6 R8      5 A8      3 T8
    1    6 R9      5 A9      3 T9
    6    5 R10     3 A10     1 T10
    1   10 R11     5 A11     3 T11
    1   10 R12     5 A12     3 T12
    1   10 R13     5 A13     3 T13
    6    5 R14     3 A14     1 T14
    1   14 R15     5 A15     3 T15
    1   14 R16     5 A16     3 T16
    1   14 R17     5 A17     3 T17
    6    3 R5      1 A5      4 -T5
    6   18 R6      3 A6      1 -T6
    1   19 R7     18 A7      3 -T7
    1   19 R8     18 A8      3 -T8
    1   19 R9     18 A9      3 -T9
    6   18 R10     3 A10     1 -T10
    1   23 R11    18 A11     3 -T11
    1   23 R12    18 A12     3 -T12
    1   23 R13    18 A13     3 -T13
    6   18 R14     3 A14     1 -T14
    1   27 R15    18 A15     3 -T15
    1   27 R16    18 A16     3 -T16
    1   27 R17    18 A17     3 -T17
   15    1 R3      3 A31     2 T31
    1   31 R4      1 A4      2 T4
    6   31 R5      1 A5     32 T5
    6   33 R6     31 A6      1 T6
    1   34 R7     33 A7     31 T7
    1   34 R8     33 A8     31 T8
    1   34 R9     33 A9     31 T9
    6   33 R10    31 A10     1 T10
    1   38 R11    33 A11    31 T11
    1   38 R12    33 A12    31 T12
    1   38 R13    33 A13    31 T13
    6   33 R14    31 A14     1 T14
    1   42 R15    33 A15    31 T15
    1   42 R16    33 A16    31 T16
    1   42 R17    33 A17    31 T17
    6   31 R5      1 A5     32 -T5
    6   46 R6     31 A6      1 -T6
    1   47 R7     46 A7     31 -T7
    1   47 R8     46 A8     31 -T8
    1   47 R9     46 A9     31 -T9
    6   46 R10    31 A10     1 -T10
    1   51 R11    46 A11    31 -T11
    1   51 R12    46 A12    31 -T12
    1   51 R13    46 A13    31 -T13
    6   46 R14    31 A14     1 -T14
    1   55 R15    46 A15    31 -T15
    1   55 R16    46 A16    31 -T16
    1   55 R17    46 A17    31 -T17
   15    1 R3     31 A31     2 T31
    1   59 R4      1 A4      2 T4
    6   59 R5      1 A5     60 T5
    6   61 R6     59 A6      1 T6
    1   62 R7     61 A7     59 T7
    1   62 R8     61 A8     59 T8
    1   62 R9     61 A9     59 T9
    6   61 R10    59 A10     1 T10
    1   66 R11    61 A11    59 T11
    1   66 R12    61 A12    59 T12
    1   66 R13    61 A13    59 T13
    6   61 R14    59 A14     1 T14
    1   70 R15    61 A15    59 T15
    1   70 R16    61 A16    59 T16
    1   70 R17    61 A17    59 T17
    6   59 R5      1 A5     60 -T5
    6   74 R6     59 A6      1 -T6
    1   75 R7     74 A7     59 -T7
    1   75 R8     74 A8     59 -T8
    1   75 R9     74 A9     59 -T9
    6   74 R10    59 A10     1 -T10
    1   79 R11    74 A11    59 -T11
    1   79 R12    74 A12    59 -T12
    1   79 R13    74 A13    59 -T13
    6   74 R14    59 A14     1 -T14
    1   83 R15    74 A15    59 -T15
    1   83 R16    74 A16    59 -T16
    1   83 R17    74 A17    59 -T17

R4       1.4301
R5       1.9516
R6       1.5476
R7       1.0866
R8       1.0847
R9       1.0803
R10      1.5420
R11      1.0872
R12      1.0814
R13      1.0822
R14      1.5434
R15      1.0874
R16      1.0845
R17      1.0799
A4     117.9675
A5     116.6035
A6     105.1153
A7     109.2675
A8     111.5364
A9     111.5275
A10    111.1365
A11    109.4080
A12    111.4958
A13    111.9739
A14    114.4580
A15    109.0936
A16    111.9495
A17    112.4040
T5     112.5302
T6     -49.9891
T7     178.4615
T8     -62.5660
T9      58.6286
T10     67.4662
T11   -167.8824
T12    -48.2547
T13     73.1407
T14   -167.8085
T15    167.2768
T16     48.2090
T17    -73.9480

R3       2.2800
A3      90.0000
A31    120.0000
T4     -90.0000
T31    -90.0000