Subject: mopac7; caution: found some bugs in the source

From: Eberhard Heuser-Hofmann <[email-masked]>
Date: Fri, 19 Aug 1994 15:22:29 CET

Hi,

There was an announcement of mopac7 for linux. 
I've found some bugs in the source, that one can get 
>from ccl.net and I'm not sure if this was corrected
in the version mentioned above.

Perhaps this will initialize a posting of bugs for that
package by Jimmy Stewart?

regards
Eberhard Heuser-Hofmann
Univ.Konstanz
Germany

************
File BTOC.F Changed (typo)
   75         I1=NPS2+NDEN*NPS
   76         DO 120 I=1,NDEN
******
File BTOC.F Original
   75         I1=NSP2+NDEN*NSP
   76         DO 120 I=1,NDEN
************

************
File DCART.F Changed (IW not initialized)
  176         IW=6
  177         WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X,
******
File DCART.F Original
  176         WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X,
************
************
File DCART.F Changed (IROT not initialized)
  190         IROT=2
  191         IF (ANADER) REWIND IROT
******
File DCART.F Original
  189         IF (ANADER) REWIND IROT
************

************
File GREENF.F Changed (M2 never used)
  660        2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N)))
  661     200 CONTINUE
******
File GREENF.F Original
  660        2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M2)-EIG(N)))
  661     200 CONTINUE
************

************
File SETUPG.F Changed (wrong commom)
    7         COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2)
    8   C     SET-UP THE STEWART'S STO-6G EXPANSIONS
******
File SETUPG.F Original
    7         COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
    8   C     SET-UP THE STEWART'S STO-6G EXPANSIONS
************
 
************
File WRITMO.F Changed (IW not initialized)
  158           IW=6
  159           WRITE(IW,'(    10X,''DIELECTRIC ENERGY       ='',F17.5,'' EV''
******
File WRITMO.F Original
  158           WRITE(IW,'(    10X,''DIELECTRIC ENERGY       ='',F17.5,'' EV''
************

************
File ESP.F Changed (wrong commom)
  673         COMMON /STO6G/  ALLC(6,6,2),ALLZ(6,6,2)
  674         COMMON /VECTOR/ C(MORB2*2+MAXORB*2)
******
File ESP.F Original
  673         COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
  674         COMMON /VECTOR/ C(MORB2*2+MAXORB*2)
************
************
File ESP.F Changed (wrong commom)
 1223   c      COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
 1224         COMMON /STO6G/  ALLC(6,6,2),ALLZ(6,6,2)
 1225   C     SET-UP THE STEWART'S STO-3G EXPANSIONS
******
File ESP.F Original
 1223         COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
 1224   C     SET-UP THE STEWART'S STO-3G EXPANSIONS
************
************
File ESP.F Changed (wrong commom)
 1331   c      COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
 1332         COMMON /STO6G/  ALLC(6,6,2),ALLZ(6,6,2)
 1333         COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
******
File ESP.F Original
 1330         COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
 1331         COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
************
************
File ESP.F Changed (wrong commom)
 1479   c      COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
 1480         COMMON /STO6G/  ALLC(6,6,2),ALLZ(6,6,2)
 1481         COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
******
File ESP.F Original
 1477         COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
 1478         COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
************
************
File ESP.F Changed (wrong commom)
 1685   c      COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
 1686         COMMON /STO6G/  ALLC(6,6,2),ALLZ(6,6,2)
 1687         COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
******
File ESP.F Original
 1682         COMMON /STO6G/  ALLC(6,5,2),ALLZ(6,5,2)
 1683         COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
************