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),
************